6-chloropyridine-3,4-diamine hydrochloride

• ChemBase ID: 64958
• Molecular Formular: C5H7Cl2N3
• Molecular Mass: 180.03518
• Monoisotopic Mass: 179.0017026
• SMILES: c1c(ncc(c1N)N)Cl.Cl
• Canonical SMILES: Clc1ncc(c(c1)N)N.Cl
• InChI: InChI=1S/C5H6ClN3.ClH/c6-5-1-3(7)4(8)2-9-5;/h1-2H,8H2,(H2,7,9);1H
• InChIKey: JHQGTQWOFQFEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3,4-diamine hydrochloride
• IUPAC Traditional name: 6-chloropyridine-3,4-diamine hydrochloride
• Synonyms: 6-Chloropyridine-3,4-diamine hydrochloride

Database IDs

• CAS Number: 1187830-92-7
• MDL Number: MFCD00234094
• PubChem SID: 162030697
• PubChem CID: 44558102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2554009
• LogD (pH = 7.4): -0.08085171
• Log P: -0.07805666
• Molar Refractivity: 39.168 cm^3
• Polarizability: 13.6658945 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%