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| CAS No.: | 57662-47-2 |
|---|---|
| Name: | 3-(3-METHYL-1H-INDOL-1-YL)PROPANOIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C12H13NO2 |
| Molecular Weight: | 203.24 |
| Synonyms: | Indole-1-propionicacid, 3-methyl- (6CI,7CI);3-(3-Methylindol-1-yl)propionic acid;3-(3-Methyl-1H-indol-1-yl)propanoic acid; |
| Density: | 1.17 g/cm3 |
| Melting Point: | 87 °C |
| Boiling Point: | 408.4 °C at 760 mmHg |
| Flash Point: | 200.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 42.23000 |
| LogP: | 2.42440 |
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Specification
The systematic name of 3-(3-Methyl-1H-indol-1-yl)propanoic acid is 3-(3-methyl-1H-indol-1-yl)propanoic acid. With the CAS registry number 57662-47-2, it is also named as 1H-Indole-1-propanoicacid, 3-methyl-. In addition, its molecular formula is C12H13NO2 and its molecular weight is 203.24.
The other characteristics of 3-(3-Methyl-1H-indol-1-yl)propanoic acid can be summarized as: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 6.85; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 73.77; (6)ACD/KOC (pH 7.4): 1.16; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 31.23 Å2; (11)Index of Refraction: 1.587; (12)Molar Refractivity: 58.22 cm3; (13)Molar Volume: 173.2 cm3; (14)Polarizability: 23.08×10-24cm3; (15)Surface Tension: 43.9 dyne/cm; (16)Density: 1.17 g/cm3; (17)Flash Point: 200.8 °C; (18)Melting Point: 87 °C; (19)Enthalpy of Vaporization: 69.64 kJ/mol; (20)Boiling Point: 408.4 °C at 760 mmHg; (21)Vapour Pressure: 2.11E-07 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)CCn2c1ccccc1c(c2)C
(2)InChI: InChI=1/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
(3)InChIKey: YJMBLVFDTDJZFE-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
(5)Std. InChIKey: YJMBLVFDTDJZFE-UHFFFAOYSA-N