2-chloropyridine-3,4-diamine

• ChemBase ID: 63927
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: c1cnc(c(c1N)N)Cl
• Canonical SMILES: Nc1c(N)ccnc1Cl
• InChI: InChI=1S/C5H6ClN3/c6-5-4(8)3(7)1-2-9-5/h1-2H,8H2,(H2,7,9)
• InChIKey: PWOIYBVEDIFBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3,4-diamine
• IUPAC Traditional name: 2-chloropyridine-3,4-diamine
• Synonyms: 2-Chloropyridine-3,4-diamine; 3,4-Diamino-2-chloropyridine; 2-Chloropyridine-3,4-diamine; 2-CHLORO-3,4-DIAMINOPYRIDINE

Database IDs

• CAS Number: 39217-08-8
• MDL Number: MFCD07363739
• PubChem SID: 162029666
• PubChem CID: 285736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30155823
• LogD (pH = 7.4): -0.0818037
• Log P: -0.07805666
• Molar Refractivity: 39.168 cm^3
• Polarizability: 13.680282 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163 °C
• Hydrophobicity(logP): 1.239

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6ClN3

DETAILS

Sigma Aldrich - 736376

Packaging
1 g in glass bottle