6-chloro-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 69983
• Molecular Formular: C5H6ClN3S
• Molecular Mass: 175.63924
• Monoisotopic Mass: 174.99709589
• SMILES: c1(nc(cc(n1)Cl)N)SC
• Canonical SMILES: CSc1nc(N)cc(n1)Cl
• InChI: InChI=1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)
• InChIKey: ISUXMAHVLFRZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 4-Amino-6-chloro-2-(methylthio)pyrimidine; 4-AMINO-6-CHLORO-2-METHYLMERCAPTOPYRIMIDINE; 4-Amino-6-chloro-2-(methylthio)pyrimidine; 6-Chloro-2-(methylthio)pyrimidin-4-amine; 6-chloro-2-(methylsulfanyl)pyrimidin-4-amine; 4-氨基-6-氯-2-甲硫基嘧啶

Database IDs

• CAS Number: 1005-38-5
• EC Number: 213-734-3
• MDL Number: MFCD00006088
• PubChem SID: 162035708; 24890886
• PubChem CID: 70496

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9416989
• LogD (pH = 7.4): 1.9464314
• Log P: 1.9464921
• Molar Refractivity: 46.3072 cm^3
• Polarizability: 16.582617 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.); 130-132°C; 131 - 133°C
• Hydrophobicity(logP): -0.52

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6ClN3S

DETAILS

MP Biomedicals - 05214438

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A46005

Packaging
1, 5 g in glass bottle
25 g in poly bottle