6-chloro-N-methylpyrimidin-4-amine

• ChemBase ID: 49209
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(cc(nc1)Cl)NC
• Canonical SMILES: CNc1cc(Cl)ncn1
• InChI: InChI=1S/C5H6ClN3/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H,7,8,9)
• InChIKey: WZVLJUBTIWFTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N-methylpyrimidin-4-amine
• Synonyms: 6-Chloro-N-methyl-4-pyrimidinamine; 4-Chloro-6-(methylamino)pyrimidine; 6-Chloro-N-methyl-4-pyrimidinamine; 6-chloro-N-methylpyrimidin-4-amine

Database IDs

• CAS Number: 65766-32-7
• MDL Number: MFCD09702146
• PubChem SID: 162053972
• PubChem CID: 309479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9396657
• LogD (pH = 7.4): 0.94117373
• Log P: 0.941193
• Molar Refractivity: 39.0957 cm^3
• Polarizability: 13.501826 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C; 138-142 °C
• Hydrophobicity(logP): 1.261

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 732087

Packaging
1 g in glass bottle