4,6-dichloro-2-methylpyrimidin-5-amine

• ChemBase ID: 82058
• Molecular Formular: C5H5Cl2N3
• Molecular Mass: 178.0193
• Monoisotopic Mass: 176.98605254
• SMILES: n1c(nc(c(c1Cl)N)Cl)C
• Canonical SMILES: Cc1nc(Cl)c(c(n1)Cl)N
• InChI: InChI=1S/C5H5Cl2N3/c1-2-9-4(6)3(8)5(7)10-2/h8H2,1H3
• InChIKey: FKRXXAMAHOGYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methylpyrimidin-5-amine
• IUPAC Traditional name: 4,6-dichloro-2-methylpyrimidin-5-amine
• Synonyms: 4,6-Dichloro-2-methylpyrimidin-5-amine; 5-Amino-4,6-dichloro-2-methylpyrimidine; 2-Methyl-4,6-dichloro-5-aminopyrimidine; 5-Amino-4,6-dichloro-2-methylpyrimidine; 4,6-dichloro-2-methylpyrimidin-5-amine; 5-氨基-4,6-二氯-2-甲基嘧啶; 2-甲基-4,6-二氯-5-氨基嘧啶

Database IDs

• CAS Number: 39906-04-2
• MDL Number: MFCD00194053
• PubChem SID: 24879023; 162069177
• PubChem CID: 736674

CALCULATED PROPERTIES

• Acid pKa: 19.788939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4891851
• LogD (pH = 7.4): 1.4891856
• Log P: 1.4891856
• Molar Refractivity: 43.7793 cm^3
• Polarizability: 15.463556 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68.9-70.3°C; 70-73 °C(lit.)
• Hydrophobicity(logP): 1.663

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H5Cl2N3

DETAILS

Sigma Aldrich - 548235

Packaging
1, 10 g in glass bottle