1-(hydroxymethyl)cyclopropane-1-carboxamide

• ChemBase ID: 143989
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1CC1(CO)C(=O)N
• Canonical SMILES: OCC1(CC1)C(=O)N
• InChI: InChI=1S/C5H9NO2/c6-4(8)5(3-7)1-2-5/h7H,1-3H2,(H2,6,8)
• InChIKey: DTACPUNZACSGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(hydroxymethyl)cyclopropane-1-carboxamide
• Synonyms: 1-(Hydroxymethyl)cyclopropanecarboxamide; 1-(hydroxymethyl)cyclopropanecarboxamide

Database IDs

• CAS Number: 1123169-27-6
• MDL Number: MFCD12198439
• PubChem SID: 162238206
• PubChem CID: 37134563

CALCULATED PROPERTIES

• Acid pKa: 14.885804
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.975249
• LogD (pH = 7.4): -0.975249
• Log P: -0.97524893
• Molar Refractivity: 28.1408 cm^3
• Polarizability: 11.098675 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H9NO2

DETAILS

Sigma Aldrich - CBR00174

Other Notes
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Legal Information
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