(1S,2R)-2-(aminomethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 125065
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: NC[C@@H]1C[C@@H]1C(=O)O
• Canonical SMILES: NC[C@@H]1C[C@@H]1C(=O)O
• InChI: InChI=1S/C5H9NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
• InChIKey: QUFMERRXRMSAPZ-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-(aminomethyl)cyclopropane-1-carboxylic acid
• IUPAC Systematic name: (1S,2R)-2-(Aminomethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-(aminomethyl)cyclopropane-1-carboxylic acid
• Synonyms: (+)-cis-2-Aminomethylcyclopropane carboxylic acid

Database IDs

• CAS Number: 36489-13-1
• PubChem SID: 162219415
• PubChem CID: 1502041
• CHEMBL: 230115
• Chemspider ID: 1236854
• Wikipedia Title: (+)-cis-2-Aminomethylcyclopropane_carboxylic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.254813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9044888
• LogD (pH = 7.4): -2.8855073
• Log P: -2.885525
• Molar Refractivity: 28.1007 cm^3
• Polarizability: 11.294152 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 256.9°C
• Density: 1.275 g/mL
• Partition Coefficient: -0.721
• pKa: 4.157
• pKb: 9.840
• Isoelectric Point: 7.01