1-(carbamoylamino)cyclopropane-1-carboxylic acid

• ChemBase ID: 245666
• Molecular Formular: C5H8N2O3
• Molecular Mass: 144.12862
• Monoisotopic Mass: 144.05349213
• SMILES: C1(NC(=O)N)(C(=O)O)CC1
• Canonical SMILES: NC(=O)NC1(CC1)C(=O)O
• InChI: InChI=1S/C5H8N2O3/c6-4(10)7-5(1-2-5)3(8)9/h1-2H2,(H,8,9)(H3,6,7,10)
• InChIKey: VECVSZDWIINWIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylamino)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(carbamoylamino)cyclopropane-1-carboxylic acid
• Synonyms: 1-(carbamoylamino)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19210522
• PubChem SID: 164301576
• PubChem CID: 55290311

CALCULATED PROPERTIES

• Acid pKa: 3.6184313
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8460376
• LogD (pH = 7.4): -4.3049817
• Log P: -0.9684628
• Molar Refractivity: 31.3749 cm^3
• Polarizability: 12.275473 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -1.102

Product Information

• Purity: 95%