rel-(1R,2S)-2-aminocyclohex-3-ene-1-carboxylic acid hydrochloride

• ChemBase ID: 806761
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: Cl.[C@@H]1([C@H](C=CCC1)N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCC=C[C@@H]1N.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h2,4-6H,1,3,8H2,(H,9,10);1H/t5-,6+;/m1./s1
• InChIKey: UQGIRSZIKGUXTO-IBTYICNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-aminocyclohex-3-ene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: rel-(1R,2S)-2-aminocyclohex-3-ene-1-carboxylic acid hydrochloride
• Synonyms: CIS-2-AMINO-CYCLOHEX-3-ENECARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 142035-00-5

CALCULATED PROPERTIES

• Acid pKa: 4.0633903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9288849
• LogD (pH = 7.4): -1.917122
• Log P: -1.916768
• Molar Refractivity: 37.9815 cm^3
• Polarizability: 14.704802 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%