(1S,2S)-1-amino-2-(carboxymethyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase ID: 281400
• Molecular Formular: C6H10ClNO4
• Molecular Mass: 195.6009
• Monoisotopic Mass: 195.02983549
• SMILES: [C@]1([C@@H](C1)CC(=O)O)(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C[C@@H]1C[C@@]1(N)C(=O)O.Cl
• InChI: InChI=1S/C6H9NO4.ClH/c7-6(5(10)11)2-3(6)1-4(8)9;/h3H,1-2,7H2,(H,8,9)(H,10,11);1H/t3-,6+;/m1./s1
• InChIKey: VSRLMBHYXVIRGH-QEUBVXLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-amino-2-(carboxymethyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,2S)-1-amino-2-(carboxymethyl)cyclopropane-1-carboxylic acid hydrochloride
• Synonyms: (1S,2S)-1-amino-2-(carboxymethyl)cyclopropanecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11858193
• PubChem SID: 180666931
• PubChem CID: 45792562

CALCULATED PROPERTIES

• Acid pKa: 1.7557459
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5749407
• LogD (pH = 7.4): -6.285148
• Log P: -3.2737455
• Molar Refractivity: 33.9924 cm^3
• Polarizability: 13.802411 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.012

Product Information

• Purity: 95%