3-amino-3-cyclopropylpropanoic acid

• ChemBase ID: 281129
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C(C(=O)O)C(C1CC1)N
• Canonical SMILES: NC(C1CC1)CC(=O)O
• InChI: InChI=1S/C6H11NO2/c7-5(3-6(8)9)4-1-2-4/h4-5H,1-3,7H2,(H,8,9)
• InChIKey: IHWFMMMLMIDKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-cyclopropylpropanoic acid
• IUPAC Traditional name: 3-amino-3-cyclopropylpropanoic acid
• Synonyms: 3-amino-3-cyclopropylpropanoic acid

Database IDs

• CAS Number: 331633-72-8
• MDL Number: MFCD01861818
• PubChem SID: 180666660
• PubChem CID: 10154063

CALCULATED PROPERTIES

• Acid pKa: 4.110824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3470294
• LogD (pH = 7.4): -2.3331025
• Log P: -2.3332205
• Molar Refractivity: 32.315 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -2.39

Product Information

• Purity: 95%; 98%