2-(1-cyclopropyl-N-methylformamido)acetic acid

• ChemBase ID: 45831
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(C1CC1)N(CC(=O)O)C
• Canonical SMILES: CN(C(=O)C1CC1)CC(=O)O
• InChI: InChI=1S/C7H11NO3/c1-8(4-6(9)10)7(11)5-2-3-5/h5H,2-4H2,1H3,(H,9,10)
• InChIKey: QSEXRJPSOUALOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopropyl-N-methylformamido)acetic acid
• IUPAC Traditional name: (1-cyclopropyl-N-methylformamido)acetic acid
• Synonyms: 2-[(Cyclopropylcarbonyl)(methyl)amino]acetic acid; [(cyclopropylcarbonyl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09050622
• PubChem SID: 162050594
• PubChem CID: 16778147

CALCULATED PROPERTIES

• Acid pKa: 3.9429066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8895272
• LogD (pH = 7.4): -3.5160544
• Log P: -0.32515666
• Molar Refractivity: 37.7431 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): -0.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%