[1-(aminomethyl)cyclopropyl]methanol

• ChemBase ID: 56252
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C1C(C1)(CN)CO
• Canonical SMILES: NCC1(CO)CC1
• InChI: InChI=1S/C5H11NO/c6-3-5(4-7)1-2-5/h7H,1-4,6H2
• InChIKey: KTBPXPGXDDKAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(aminomethyl)cyclopropyl]methanol
• IUPAC Traditional name: [1-(aminomethyl)cyclopropyl]methanol
• Synonyms: [1-(Aminomethyl)cyclopropyl]methanol

Database IDs

• CAS Number: 45434-02-4
• MDL Number: MFCD09864388
• PubChem SID: 162061015
• PubChem CID: 22379495

CALCULATED PROPERTIES

• Acid pKa: 15.072115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7397401
• LogD (pH = 7.4): -2.8356054
• Log P: -0.7476519
• Molar Refractivity: 28.0336 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.523

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%