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

• ChemBase ID: 42415
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1c(nccc1c1sccc1)N
• Canonical SMILES: Nc1nccc(n1)c1cccs1
• InChI: InChI=1S/C8H7N3S/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H,(H2,9,10,11)
• InChIKey: IXOUSLAWDHODKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(thiophen-2-yl)pyrimidin-2-amine
• Synonyms: 4-(2-Thienyl)-2-pyrimidinamine; 4-(thiophen-2-yl)pyrimidin-2-amine; 4-(Thien-2-yl)pyrimidin-2-amine; 2-Amino-4-(thien-2-yl)pyrimidine

Database IDs

• CAS Number: 154321-60-5
• MDL Number: MFCD03001297
• PubChem SID: 162047178
• PubChem CID: 2764407

CALCULATED PROPERTIES

• Acid pKa: 16.401468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7070233
• LogD (pH = 7.4): 1.7097839
• Log P: 1.7098192
• Molar Refractivity: 49.0228 cm^3
• Polarizability: 19.29073 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C; 187 - 190 °C; 187-190°C
• Hydrophobicity(logP): 1.68

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%