5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 11012
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: s1c(nnc1N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nnc(s1)N
• InChI: InChI=1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
• InChIKey: UJBCFMCQLVRXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole; 2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole 97%; 5-(4-Methoxyphenyl)[1,3,4]thiadiazol-2-ylamine; 5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine; 2-氨基-5-(4-甲氧苯基)-1,3,4-噻二唑

Database IDs

• CAS Number: 1014-25-1
• MDL Number: MFCD00813220
• PubChem SID: 24880837; 160974319
• PubChem CID: 692882

CALCULATED PROPERTIES

• Acid pKa: 14.918092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4707075
• LogD (pH = 7.4): 1.4707148
• Log P: 1.4707149
• Molar Refractivity: 67.1277 cm^3
• Polarizability: 21.173822 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C; 192-196°C
• Partition Coefficient: 2.995
• Hydrophobicity(logP): 1.7

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
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H9N3OS

DETAILS

Sigma Aldrich - 576026

Packaging
1 g in glass bottle