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Basic Information
CAS No.: 16777-42-7
Name: [R-(R*,S*)]-3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-3'-methoxypropiophenone hydrochloride
Molecular Structure:
Molecular Structure of 16777-42-7 ([R-(R*,S*)]-3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-3'-methoxypropiophenone hydrochloride)
Formula: C19H24ClNO3
Molecular Weight: 349.85176
Synonyms: FDA1576;Ildamen;Modacor;Oxyfedrine hydrochloride;l-Oxyfedrine hydrochloride;1-Propanone,3-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-1-(3-methoxyphenyl)-,hydrochloride, [R-(R*,S*)]-;1-Propanone,3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-,hydrochloride (9CI);Propiophenone, 3-[(b-hydroxy-a-methylphenethyl)amino]-3'-methoxy-, hydrochloride, (-)- (8CI);D 563;
EINECS: 240-828-1
Density: 1.122g/cm3
Melting Point: 192-194℃
Boiling Point: 475.2 °C at 760 mmHg
Flash Point: 241.2 °C
PSA: 58.56000
LogP: 4.17260
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Specification

The 1-Propanone,3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-,hydrochloride (1:1), with CAS registry number 16777-42-7, has the systematic name of 3-{[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino}-1-(3-methoxyphenyl)propan-1-one hydrochloride. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C19H24ClNO3. What's more, its EINECS is 240-828-1.

Physical properties of 1-Propanone,3-[[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]amino]-1-(3-methoxyphenyl)-,hydrochloride (1:1): (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 12.86; (7)ACD/KOC (pH 5.5): 2.49; (8)ACD/KOC (pH 7.4): 122.48; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 38.77 Å2; (13)Flash Point: 241.2 °C; (14)Enthalpy of Vaporization: 77.81 kJ/mol; (15)Boiling Point: 475.2 °C at 760 mmHg; (16)Vapour Pressure: 7.78E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(c1cc(OC)ccc1)CCN[C@@H](C)[C@H](O)c2ccccc2
(2)InChI: InChI=1/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H/t14-,19-;/m0./s1
(3)InChIKey: JMUPNNYLJGSMPK-JPJJPTBZBJ
(4)Std. InChI: InChI=1S/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H/t14-,19-;/m0./s1
(5)Std. InChIKey: JMUPNNYLJGSMPK-JPJJPTBZSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LD50 intravenous 21200ug/kg (21.2mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
dog LD50 intravenous 50mg/kg (50mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
dog LD50 oral 200mg/kg (200mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA

CARDIAC: PULSE RATE		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
guinea pig LD50 intraperitoneal 83mg/kg (83mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ATAXIA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
guinea pig LD50 oral 340mg/kg (340mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
mouse LD50 intraperitoneal 95mg/kg (95mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
mouse LD50 intravenous 23mg/kg (23mg/kg)   Yakkyoku. Pharmacy. Vol. 27, Pg. 1401, 1976.
mouse LD50 oral 510mg/kg (510mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
mouse LD50 subcutaneous 123mg/kg (123mg/kg)   Drugs in Japan Vol. 6, Pg. 152, 1982.
rat LD50 intraperitoneal 92mg/kg (92mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
rat LD50 intravenous 46mg/kg (46mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
rat LD50 oral 500mg/kg (500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 1478, 1967.
rat LD50 subcutaneous 99mg/kg (99mg/kg)   Drugs in Japan Vol. 6, Pg. 152, 1982.