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| CAS No.: | 41034-52-0 |
|---|---|
| Name: | 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C10H11NO2 |
| Molecular Weight: | 177.20 |
| Synonyms: | 1,2,3,4-Tetrahydroisoquinolinic acid;DL-1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid; |
| Density: | 1.225 g/cm3 |
| Melting Point: | 268-270℃ |
| Boiling Point: | 370.7 °C at 760 mmHg |
| Flash Point: | 178 °C |
| PSA: | 49.33000 |
| LogP: | 1.28680 |
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Specification
The 1,2,3,4-Tetrahydroisoquinoline carboxylic acid, with the CAS registry number 41034-52-0, has the systematic name and IUPAC name of 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid. And the molecular formula of this chemical is C10H11NO2. It belongs to the product category of pharmacetical.
The physical properties of 1,2,3,4-Tetrahydroisoquinoline carboxylic acid are as following: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.96; (4)ACD/LogD (pH 7.4): -1.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 47.88 cm3; (15)Molar Volume: 144.5 cm3; (16)Polarizability: 18.98×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.225 g/cm3; (19)Flash Point: 178 °C; (20)Enthalpy of Vaporization: 65.16 kJ/mol; (21)Boiling Point: 370.7 °C at 760 mmHg; (22)Vapour Pressure: 3.77E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C2c1c(cccc1)CCN2
(2)InChI: InChI=1/C10H11NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,9,11H,5-6H2,(H,12,13)
(3)InChIKey: OXFGRWIKQDSSLY-UHFFFAOYAG