rel-(1R,2S)-2-aminocyclopentane-1-carboxylic acid hydrochloride

• ChemBase ID: 812465
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: Cl.[C@@H]1([C@H](CCC1)N)C(=O)O
• Canonical SMILES: N[C@H]1CCC[C@H]1C(=O)O.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c7-5-3-1-2-4(5)6(8)9;/h4-5H,1-3,7H2,(H,8,9);1H/t4-,5+;/m1./s1
• InChIKey: LVBDVNLIEHCCTP-JBUOLDKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-aminocyclopentane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: rel-(1R,2S)-2-aminocyclopentane-1-carboxylic acid hydrochloride
• Synonyms: CIS-2-AMINO-CYCLOPENTANECARBOXYLIC ACID HYDROCHLORIDE

Database IDs

• CAS Number: 18414-30-7

CALCULATED PROPERTIES

• Acid pKa: 4.0617466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1675172
• LogD (pH = 7.4): -2.155075
• Log P: -2.155163
• Molar Refractivity: 32.4179 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%