1-(aminomethyl)cyclopropan-1-ol

• ChemBase ID: 293949
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: OC1(CN)CC1
• Canonical SMILES: NCC1(O)CC1
• InChI: InChI=1S/C4H9NO/c5-3-4(6)1-2-4/h6H,1-3,5H2
• InChIKey: JXJORHGRCCODBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclopropan-1-ol
• IUPAC Traditional name: 1-(aminomethyl)cyclopropan-1-ol
• Synonyms: 1-(Aminomethyl)cyclopropanol; 1-(AMINOMETHYL)-CYCLOPROPANOL

Database IDs

• CAS Number: 74592-33-9
• PubChem SID: 180679480
• PubChem CID: 12609623

CALCULATED PROPERTIES

• Acid pKa: 14.807576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9267175
• LogD (pH = 7.4): -3.1042826
• Log P: -0.9262276
• Molar Refractivity: 23.3119 cm^3
• Polarizability: 9.517664 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%