2-(cyclopropylformamido)acetic acid

• ChemBase ID: 45825
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(C(=O)NCC(=O)O)CC1
• Canonical SMILES: O=C(C1CC1)NCC(=O)O
• InChI: InChI=1S/C6H9NO3/c8-5(9)3-7-6(10)4-1-2-4/h4H,1-3H2,(H,7,10)(H,8,9)
• InChIKey: NDLLIOPAEOBFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylformamido)acetic acid
• IUPAC Traditional name: (cyclopropylformamido)acetic acid
• Synonyms: [(cyclopropylcarbonyl)amino]acetic acid; 2-[(Cyclopropylcarbonyl)amino]acetic acid

Database IDs

• CAS Number: 64513-70-8
• MDL Number: MFCD01724840
• PubChem SID: 162050588
• PubChem CID: 47410

CALCULATED PROPERTIES

• Acid pKa: 3.8199039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2318091
• LogD (pH = 7.4): -3.8019624
• Log P: -0.5488327
• Molar Refractivity: 32.8464 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.553

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%