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

• ChemBase ID: 44595
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1c(nc(cc1NC)Cl)C
• Canonical SMILES: CNc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C6H8ClN3/c1-4-9-5(7)3-6(8-2)10-4/h3H,1-2H3,(H,8,9,10)
• InChIKey: TVPZEVZEMNVSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N,2-dimethylpyrimidin-4-amine
• Synonyms: 6-Chloro-N,2-dimethyl-4-pyrimidinamine; 6-chloro-N,2-dimethylpyrimidin-4-amine

Database IDs

• CAS Number: 5621-01-2
• MDL Number: MFCD09972247
• PubChem SID: 162049358
• PubChem CID: 19789518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5766624
• LogD (pH = 7.4): 1.5950587
• Log P: 1.5952984
• Molar Refractivity: 43.7201 cm^3
• Polarizability: 15.255278 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C; 146 - 148 °C; 146-148°C
• Hydrophobicity(logP): 1.76

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%