2-chloro-N4-methylpyridine-3,4-diamine

• ChemBase ID: 67137
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: c1(c(c(ccn1)NC)N)Cl
• Canonical SMILES: CNc1ccnc(c1N)Cl
• InChI: InChI=1S/C6H8ClN3/c1-9-4-2-3-10-6(7)5(4)8/h2-3H,8H2,1H3,(H,9,10)
• InChIKey: PLOHMGUEAHHTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N4-methylpyridine-3,4-diamine; 2-chloro-4-N-methylpyridine-3,4-diamine
• IUPAC Traditional name: 2-chloro-N4-methylpyridine-3,4-diamine; 2-chloro-4-N-methylpyridine-3,4-diamine
• Synonyms: 2-Chloro-N4-methylpyridine-3,4-diamine

Database IDs

• CAS Number: 50432-67-2
• MDL Number: MFCD00778574
• PubChem SID: 162032873
• PubChem CID: 915180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.034550294
• LogD (pH = 7.4): 0.22062029
• Log P: 0.22364742
• Molar Refractivity: 44.6614 cm^3
• Polarizability: 15.508379 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%