3-chloro-2-N-methylpyridine-2,5-diamine

• ChemBase ID: 51720
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1c(c(cc(c1)N)Cl)NC
• Canonical SMILES: CNc1ncc(cc1Cl)N
• InChI: InChI=1S/C6H8ClN3/c1-9-6-5(7)2-4(8)3-10-6/h2-3H,8H2,1H3,(H,9,10)
• InChIKey: BHJNNOVZXUAUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-N-methylpyridine-2,5-diamine
• IUPAC Traditional name: 3-chloro-2-N-methylpyridine-2,5-diamine
• Synonyms: 5-Amino-3-chloro-2-(methylamino)pyridine; 3-Chloro-N2-methylpyridine-2,5-diamine; N-(5-Amino-3-chloro-2-pyridinyl)-N-methylamine

Database IDs

• MDL Number: MFCD16622774
• PubChem SID: 162056483
• PubChem CID: 23112230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37531674
• LogD (pH = 7.4): 0.59420013
• Log P: 0.59792775
• Molar Refractivity: 43.9136 cm^3
• Polarizability: 15.466358 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%