5-phenyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 57532
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: s1c(nnc1N)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)
• InChIKey: UHZHEOAEJRHUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-phenyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Phenyl-1,3,4-thiadiazol-2-amine; 5-Phenyl-1,3,4-thiadiazol-2-amine; 2-Amino-5-phenyl-1,3,4-thiadiazole; 5-Phenyl-[1,3,4]thiadiazol-2-ylamine; 2-Amino-5-phenyl-1,3,4-thiadiazole; 2-氨基-5-苯基-1,3,4-硫杂二唑; 2-氨基-5-苯基-1,3,4-噻二唑

Database IDs

• CAS Number: 2002-03-1
• MDL Number: MFCD00205278
• PubChem SID: 162062295; 24867459
• PubChem CID: 219408

CALCULATED PROPERTIES

• Acid pKa: 14.871872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6283793
• LogD (pH = 7.4): 1.6283861
• Log P: 1.6283861
• Molar Refractivity: 60.6645 cm^3
• Polarizability: 18.645304 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C; 223-227 °C(lit.); 227-230°C
• Partition Coefficient: 3.039
• Hydrophobicity(logP): 1.492

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H7N3S

DETAILS

Sigma Aldrich - 438537

Packaging
1 g in glass bottle