1-(pyridin-3-ylmethyl)guanidine

• ChemBase ID: 307459
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: C(=N)(NCc1cnccc1)N
• Canonical SMILES: NC(=N)NCc1cccnc1
• InChI: InChI=1S/C7H10N4/c8-7(9)11-5-6-2-1-3-10-4-6/h1-4H,5H2,(H4,8,9,11)
• InChIKey: IRXOVUKSPWZRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)guanidine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)guanidine
• Synonyms: N-(pyridin-3-ylmethyl)guanidine

Database IDs

• CAS Number: 72357-67-6
• MDL Number: MFCD08059999

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.872064
• LogD (pH = 7.4): -2.866121
• Log P: -0.45242894
• Molar Refractivity: 53.0891 cm^3
• Polarizability: 16.107658 Å^3
• Polar Surface Area: 74.79 Å^2