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| CAS No.: | 362492-00-0 |
|---|---|
| Name: | 2-BOC-6-HYDROXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C15H19NO5 |
| Molecular Weight: | 293.32 |
| Synonyms: | 2-(tert-butoxycarbonyl)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;1,2(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-6-hydroxy-, 2-(1,1-dimethylethyl) ester; |
| Density: | 1.303 g/cm3 |
| Boiling Point: | 497.928 °C at 760 mmHg |
| Flash Point: | 254.938 °C |
| PSA: | 87.07000 |
| LogP: | 2.24900 |
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Specification
The 1,2(1H)-Isoquinolinedicarboxylicacid, 3,4-dihydro-6-hydroxy-, 2-(1,1-dimethylethyl) ester, with the CAS registry number 362492-00-0, has the systematic name of 2-(tert-butoxycarbonyl)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid. And the molecular formula of the chemical is C15H19NO5.
The characteristics of Benzoic acid,3,4-dimethoxy-, 4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]butyl ester are as followings: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 87.07 Å2; (11)Index of Refraction: 1.579; (12)Molar Refractivity: 74.797 cm3; (13)Molar Volume: 225.185 cm3; (14)Polarizability: 29.652×10-24cm3; (15)Surface Tension: 56.153 dyne/cm; (16)Density: 1.303 g/cm3; (17)Flash Point: 254.938 °C; (18)Enthalpy of Vaporization: 80.668 kJ/mol; (19)Boiling Point: 497.928 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)C1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C
(2)InChI: InChI=1/C15H19NO5/c1-15(2,3)21-14(20)16-7-6-9-8-10(17)4-5-11(9)12(16)13(18)19/h4-5,8,12,17H,6-7H2,1-3H3,(H,18,19)
(3)InChIKey: KCDBTPOYUDNXBR-UHFFFAOYAK