N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase ID: 13426
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1cncc(c1)CNC1CC1
• Canonical SMILES: c1ccc(cn1)CNC1CC1
• InChI: InChI=1S/C9H12N2/c1-2-8(6-10-5-1)7-11-9-3-4-9/h1-2,5-6,9,11H,3-4,7H2
• InChIKey: BZFHAPIXJIHOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)cyclopropanamine; N-[(pyridin-3-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)cyclopropanamine
• Synonyms: N-(pyridin-3-ylmethyl)cyclopropanamine; N-(3-pyridinylmethyl)cyclopropanamine; Cyclopropyl-pyridin-3-ylmethyl-amine

Database IDs

• CAS Number: 183609-18-9
• MDL Number: MFCD03821869
• PubChem SID: 160976733
• PubChem CID: 1132862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2672315
• LogD (pH = 7.4): -0.80568826
• Log P: 0.7794868
• Molar Refractivity: 44.3603 cm^3
• Polarizability: 17.60374 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%; 98%