4-(2-amino-1,3-thiazol-4-yl)benzonitrile

• ChemBase ID: 113653
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: n1c(scc1c1ccc(C#N)cc1)N
• Canonical SMILES: N#Cc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C10H7N3S/c11-5-7-1-3-8(4-2-7)9-6-14-10(12)13-9/h1-4,6H,(H2,12,13)
• InChIKey: KKMZKOIZTSRIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)benzonitrile
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)benzonitrile
• Synonyms: 4-(2-Aminothiazol-4-yl)benzonitrile; 3-(2-Amino-4-thiazolyl)benzonitrile; 2-Amino-4-(4-cyanophenyl)thiazole; 4-(2-Amino-1,3-thiazol-4-yl)benzonitrile; 4-(2-Amino-thiazol-4-yl)-benzonitrile; 2-氨基-4-(4-氰基苯基)噻唑

Database IDs

• CAS Number: 436151-85-8
• MDL Number: MFCD03407828
• PubChem SID: 162099134
• PubChem CID: 2049589

CALCULATED PROPERTIES

• Acid pKa: 16.700817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3611183
• LogD (pH = 7.4): 2.3763368
• Log P: 2.3765345
• Molar Refractivity: 55.9259 cm^3
• Polarizability: 22.009304 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Partition Coefficient: 1.748
• Hydrophobicity(logP): 1.781

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 95%; 95+%; 97%