cyclopropyl(4-methylpyridin-2-yl)methanamine dihydrochloride

• ChemBase ID: 55127
• Molecular Formular: C10H16Cl2N2
• Molecular Mass: 235.15344
• Monoisotopic Mass: 234.06905388
• SMILES: C1C(C1)C(N)c1nccc(c1)C.Cl.Cl
• Canonical SMILES: NC(c1nccc(c1)C)C1CC1.Cl.Cl
• InChI: InChI=1S/C10H14N2.2ClH/c1-7-4-5-12-9(6-7)10(11)8-2-3-8;;/h4-6,8,10H,2-3,11H2,1H3;2*1H
• InChIKey: BCANMLNURNBWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-methylpyridin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: cyclopropyl(4-methylpyridin-2-yl)methanamine dihydrochloride
• Synonyms: [Cyclopropyl(4-methylpyridin-2-yl)methyl]amine dihydrochloride

Database IDs

• CAS Number: 1203308-27-3
• MDL Number: MFCD18205892
• PubChem SID: 162059890
• PubChem CID: 50944264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4077402
• LogD (pH = 7.4): -0.02199377
• Log P: 1.4687687
• Molar Refractivity: 48.5808 cm^3
• Polarizability: 19.369377 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false