rel-(1R,2R)-2-aminocyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 812466
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: Cl.[C@@H]1([C@@H](CCCC1)N)C(=O)O
• Canonical SMILES: N[C@@H]1CCCC[C@H]1C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h5-6H,1-4,8H2,(H,9,10);1H/t5-,6-;/m1./s1
• InChIKey: QNIOBHOEZYKCJV-KGZKBUQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-2-aminocyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: rel-(1R,2R)-2-aminocyclohexane-1-carboxylic acid hydrochloride
• Synonyms: TRANS-2-AMINO-CYCLOHEXANECARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 57266-57-6

CALCULATED PROPERTIES

• Acid pKa: 4.1501093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7257688
• LogD (pH = 7.4): -1.7105327
• Log P: -1.710677
• Molar Refractivity: 37.0189 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%