N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase ID: 13425
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1ccnc(c1)CNC1CC1
• Canonical SMILES: c1ccc(nc1)CNC1CC1
• InChI: InChI=1S/C9H12N2/c1-2-6-10-9(3-1)7-11-8-4-5-8/h1-3,6,8,11H,4-5,7H2
• InChIKey: SVMBYSXPVZASTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)cyclopropanamine
• Synonyms: N-(pyridin-2-ylmethyl)cyclopropanamine; Cyclopropyl-pyridin-2-ylmethyl-amine; N-(2-pyridinylmethyl)cyclopropanamine

Database IDs

• CAS Number: 626210-44-4
• MDL Number: MFCD03821868
• PubChem SID: 160976732
• PubChem CID: 1080491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7352366
• LogD (pH = 7.4): -0.007205689
• Log P: 0.86095864
• Molar Refractivity: 43.8381 cm^3
• Polarizability: 17.604605 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%