5,6-dichloropyridin-3-amine

• ChemBase ID: 68088
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1c(cc(c(n1)Cl)Cl)N
• Canonical SMILES: Nc1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2/c6-4-1-3(8)2-9-5(4)7/h1-2H,8H2
• InChIKey: XTCHZNJJTQACES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridin-3-amine
• IUPAC Traditional name: 5,6-dichloropyridin-3-amine
• Synonyms: 3-Amino-5,6-dichloropyridine; 5,6-Dichloro-3-pyridinamine; 5-Amino-2.3-dichloropyridine; 5,6-dichloropyridin-3-amine

Database IDs

• CAS Number: 98121-41-6
• MDL Number: MFCD03840434
• PubChem SID: 162033820
• PubChem CID: 14595219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3549129
• LogD (pH = 7.4): 1.354914
• Log P: 1.354914
• Molar Refractivity: 39.2724 cm^3
• Polarizability: 14.490778 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-112 °C
• Hydrophobicity(logP): 1.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4Cl2N2

DETAILS

Sigma Aldrich - 740373

包装
1 g in glass bottle