4-methyl-6-(thiophen-3-yl)pyrimidin-2-amine

• ChemBase ID: 42510
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(nc(cc1c1cscc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1cscc1
• InChI: InChI=1S/C9H9N3S/c1-6-4-8(12-9(10)11-6)7-2-3-13-5-7/h2-5H,1H3,(H2,10,11,12)
• InChIKey: NHDPFPXZSUELJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(thiophen-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-methyl-6-(thiophen-3-yl)pyrimidin-2-amine
• Synonyms: 4-Methyl-6-(3-thienyl)-2-pyrimidinamine

Database IDs

• CAS Number: 885950-01-6
• MDL Number: MFCD06659600
• PubChem SID: 162047273
• PubChem CID: 2764468

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.696436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7922976
• LogD (pH = 7.4): 1.8437848
• Log P: 1.8444834
• Molar Refractivity: 53.8302 cm^3
• Polarizability: 21.047184 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.97
• LOG S: -2.28
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 200 - 203 °C; 200-203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%