4-chloro-5-methoxypyridin-3-amine

• ChemBase ID: 32476
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(cncc(c1Cl)N)OC
• Canonical SMILES: COc1cncc(c1Cl)N
• InChI: InChI=1S/C6H7ClN2O/c1-10-5-3-9-2-4(8)6(5)7/h2-3H,8H2,1H3
• InChIKey: XVGSBGURKNXSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxypyridin-3-amine
• IUPAC Traditional name: 4-chloro-5-methoxypyridin-3-amine
• Synonyms: 4-Chloro-5-methoxypyridin-3-amine; 4-Chloro-5-methoxypyridin-3-amine

Database IDs

• CAS Number: 1105675-66-8
• MDL Number: MFCD11857622
• PubChem SID: 160995783
• PubChem CID: 46736745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35317132
• LogD (pH = 7.4): 0.37276387
• Log P: 0.37302086
• Molar Refractivity: 39.8695 cm^3
• Polarizability: 15.0360565 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7ClN2O

DETAILS

Sigma Aldrich - ADE000480

Other Notes
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