5-chloro-2,6-dimethylpyrimidin-4-amine

• ChemBase ID: 149473
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: Cc1c(c(nc(n1)C)N)Cl
• Canonical SMILES: Cc1nc(C)c(c(n1)N)Cl
• InChI: InChI=1S/C6H8ClN3/c1-3-5(7)6(8)10-4(2)9-3/h1-2H3,(H2,8,9,10)
• InChIKey: BKFCZKYCVQQMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 5-chloro-2,6-dimethylpyrimidin-4-amine
• Synonyms: 4-Amino-5-chloro-2,6-dimethylpyrimidine; 4-氨基-5-氯-2,6-二甲基嘧啶

Database IDs

• CAS Number: 2858-20-0
• MDL Number: MFCD00191727
• PubChem SID: 24864374; 162243638
• PubChem CID: 593843

CALCULATED PROPERTIES

• Acid pKa: 19.56061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21116409
• LogD (pH = 7.4): 1.1224492
• Log P: 1.1653008
• Molar Refractivity: 41.7569 cm^3
• Polarizability: 15.144088 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166 °C(lit.); 164-166°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 99%
• Empirical Formula (Hill Notation): C6H8ClN3

DETAILS

Sigma Aldrich - 391387

Packaging
5, 25 g in glass bottle