2-N-methylpyridine-2,3-diamine dihydrochloride

• ChemBase ID: 262742
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: c1(ncccc1N)NC.Cl.Cl
• Canonical SMILES: CNc1ncccc1N.Cl.Cl
• InChI: InChI=1S/C6H9N3.2ClH/c1-8-6-5(7)3-2-4-9-6;;/h2-4H,7H2,1H3,(H,8,9);2*1H
• InChIKey: QZRXIPMFBKNDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methylpyridine-2,3-diamine dihydrochloride
• IUPAC Traditional name: 2-N-methylpyridine-2,3-diamine dihydrochloride
• Synonyms: 2-N-methylpyridine-2,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD12913238
• PubChem SID: 164318652
• PubChem CID: 45792147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3107198
• LogD (pH = 7.4): -0.22514682
• Log P: -0.0061169076
• Molar Refractivity: 39.1088 cm^3
• Polarizability: 13.54931 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.789

Product Information

• Purity: 95%