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

• ChemBase ID: 40565
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: n1c(nc(cc1c1sccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1cccs1
• InChI: InChI=1S/C9H9N3S/c1-6-5-7(12-9(10)11-6)8-3-2-4-13-8/h2-5H,1H3,(H2,10,11,12)
• InChIKey: HOVGXOGNNMTUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26963-43-9
• MDL Number: MFCD03787266
• PubChem SID: 162045328
• PubChem CID: 605726

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -2.46
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1

JChem

• Acid pKa: 16.585909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8264796
• LogD (pH = 7.4): 1.841001
• Log P: 1.8411894
• Molar Refractivity: 53.6143 cm^3
• Polarizability: 21.054722 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172 °C; 171-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%