-
Name
2-N-BOC-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID
- EINECS
- CAS No. 166591-85-1
- Article Data5
- CAS DataBase
- Density 1.222 g/cm3
- Solubility
- Melting Point
- Formula C15H19NO4
- Boiling Point 436.7 °C at 760 mmHg
- Molecular Weight 277.32
- Flash Point 217.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms MG310;2-N-Boc-1,2,3,4-tetrahydroisoquinoline-1-carboxylicacid;
- PSA 66.84000
- LogP 2.54340
2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid Specification
This chemical is called 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid, and its CAS registry number is 166591-85-1. With the molecular formula of C15H19NO4, its molecular weight is 277.32.
Other characteristics of the 2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid can be summarised as followings: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.07 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.17; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 66.84 Å2; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 72.91 cm3; (14)Molar Volume: 226.7 cm3; (15)Polarizability: 28.9×10-24cm3; (16)Surface Tension: 49.4 dyne/cm; (17)Density: 1.222 g/cm3; (18)Flash Point: 217.9 °C; (19)Enthalpy of Vaporization: 73.07 kJ/mol; (20)Boiling Point: 436.7 °C at 760 mmHg; (21)Vapour Pressure: 2.12E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OC(=O)C1c2ccccc2CCN1C(=O)OC(C)(C)C
2.InChI: InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
3.InChIKey: KMTRFKAFNRHBCH-UHFFFAOYAC
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