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| CAS No.: | 87269-87-2 |
|---|---|
| Name: | (1S,3S,5S)-2-Azabicyclo[3,3,0]octane-3-carborylic acid benzyl ester hydrochloride |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C15H19NO2.HCl |
| Molecular Weight: | 281.782 |
| Synonyms: | Cyclopenta[b]pyrrole-2-carboxylicacid, octahydro-, phenylmethyl ester, hydrochloride, (2S,3aS,6aS)- (9CI);Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester,hydrochloride, [2S-(2a,3ab,6ab)]-; |
| Melting Point: | 176-180 °C(lit.) |
| Boiling Point: | 390.5 °C at 760 mmHg |
| Flash Point: | 190 °C |
| Solubility: | Soluble in methanol |
| Appearance: | thick yellow oil |
| Safety: | 22-24/25 |
| PSA: | 38.33000 |
| LogP: | 3.39120 |
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Specification
The (1S,3S,5S)-2-Azabicyclo[3,3,0]octane-3-carborylic acid benzyl ester hydrochloride, with the CAS registry number 87269-87-2, is also known as Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2S,3alphaS,6alphaS)-, hydrochloride (1:1). It belongs to the product categories of Pharmaceutical Intermediates; Aromatics; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. Its systematic name is called benzyl (2S,3alphaS,6alphaS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride. The product should be sealed and stored in cool and dry place. When you are using this chemical, please be cautious about it. You should not breathe its dust. Besides, you must avoid contacting it with skin and eyes. This chemical is thick yellow oil which can be used as intermediate in the synthesis of ramipril.
Physical properties of (1S,3S,5S)-2-Azabicyclo[3,3,0]octane-3-carborylic acid benzyl ester hydrochloride: (1)ACD/LogP: 2.69; (2)ACD/LogD (pH 7.4): 0.8; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 8.91; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Flash Point: 190 °C; (11)Enthalpy of Vaporization: 65.25 kJ/mol; (12)Boiling Point: 390.5 °C at 760 mmHg; (13)Vapour Pressure: 1.76E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OCc1ccccc1)[C@@H]2C[C@@H]3CCC[C@@H]3N2
(2)InChI: InChI=1/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14-;/m0./s1
(3)InChIKey: HLXCXOQXUDRJLF-JKBZPBJLBX