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| CAS No.: | 648418-25-1 |
|---|---|
| Name: | 1H-Azepine-1-carboxylic acid, hexahydro-4-hydroxy-, phenylmethyl ester |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C14H19NO3 |
| Molecular Weight: | 249.31 |
| Synonyms: | 1H-AZEPINE-1-CARBOXYLIC ACID, HEXAHYDRO-4-HYDROXY-, PHENYLMETHYL ESTER;N-CBZ-HEXAHYDRO-1H-AZEPIN-4-OL;Hexahydro-4-hydroxy-1H-azepine-1-carboxylic acid phenylmethyl ester;N-Cbz-4-hydroxy-azepane |
| Density: | 1.184 g/cm3 |
| Boiling Point: | 399.2 °C at 760 mmHg |
| Flash Point: | 195.2 °C |
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- Total:30 Page 1 of 1 1
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Specification
The 1H-Azepine-1-carboxylic acid, hexahydro-4-hydroxy-, phenylmethyl ester, with the CAS registry number 648418-25-1, is also known as Phenylmethyl 4-hydroxyazaperhydroepinecarboxylate. This chemical's molecular formula is C14H19NO3 and molecular weight is 249.31. What's more, its systematic name is Benzyl 4-hydroxyazepane-1-carboxylate.
Physical properties about 1H-Azepine-1-carboxylic acid, hexahydro-4-hydroxy-, phenylmethyl ester are: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 7.98; (6)ACD/BCF (pH 7.4): 7.98; (7)ACD/KOC (pH 5.5): 153.95; (8)ACD/KOC (pH 7.4): 153.95; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.77 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 68.26 cm3; (15)Molar Volume: 210.5 cm3; (16)Polarizability: 27.06×10-24 cm3; (17)Surface Tension: 50.5 dyne/cm; (18)Density: 1.184 g/cm3; (19)Flash Point: 195.2 °C; (20)Enthalpy of Vaporization: 68.53 kJ/mol; (21)Boiling Point: 399.2 °C at 760 mmHg; (22)Vapour Pressure: 4.34E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)COC(=O)N2CCCC(CC2)O
(2) InChI: InChI=1/C14H19NO3/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
(3) InChIKey: GJXUQWPNVHGPQC-UHFFFAOYAG