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

• ChemBase ID: 41972
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: n1c(nccc1c1cscc1)N
• Canonical SMILES: Nc1nccc(n1)c1cscc1
• InChI: InChI=1S/C8H7N3S/c9-8-10-3-1-7(11-8)6-2-4-12-5-6/h1-5H,(H2,9,10,11)
• InChIKey: JNRJJYDIHGTTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(thiophen-3-yl)pyrimidin-2-amine
• Synonyms: 4-(3-Thienyl)-2-pyrimidinamine; 4-(Thien-3-yl)pyrimidin-2-amine; 2-Amino-4-(thien-3-yl)pyrimidine; 4-(thiophen-3-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 206564-03-6
• MDL Number: MFCD06659572
• PubChem SID: 162046735
• PubChem CID: 2764206

CALCULATED PROPERTIES

• Acid pKa: 16.510153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7032237
• LogD (pH = 7.4): 1.7129872
• Log P: 1.7131132
• Molar Refractivity: 49.2387 cm^3
• Polarizability: 19.28323 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

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

Product Information

• Purity: > 95%; >95%