rel-ethyl (1R,6R)-6-aminocyclohex-3-ene-1-carboxylate hydrochloride

• ChemBase ID: 813591
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: Cl.[C@@H]1([C@@H](CC=CC1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1CC=CC[C@H]1N.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-2-12-9(11)7-5-3-4-6-8(7)10;/h3-4,7-8H,2,5-6,10H2,1H3;1H/t7-,8-;/m1./s1
• InChIKey: KVUJGOVKWJWXCR-SCLLHFNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-ethyl (1R,6R)-6-aminocyclohex-3-ene-1-carboxylate hydrochloride
• IUPAC Traditional name: rel-ethyl (1R,6R)-6-aminocyclohex-3-ene-1-carboxylate hydrochloride
• Synonyms: ETHYL TRANS-2-AMINO-4-CYCLOHEXENE-1-CARBOXYLATE HYDROCHLORIDE

Database IDs

• CAS Number: 142547-16-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.297076
• LogD (pH = 7.4): -1.3777506
• Log P: 0.693244
• Molar Refractivity: 47.6532 cm^3
• Polarizability: 18.6282 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%