4-[(1,2,3,4-thiatriazol-5-yl)amino]phenol hydrate

• ChemBase ID: 145554
• Molecular Formular: C7H8N4O2S
• Molecular Mass: 212.22902
• Monoisotopic Mass: 212.03679652
• SMILES: c1cc(ccc1Nc1nnns1)O.O
• Canonical SMILES: Oc1ccc(cc1)Nc1nnns1.O
• InChI: InChI=1S/C7H6N4OS.H2O/c12-6-3-1-5(2-4-6)8-7-9-10-11-13-7;/h1-4,12H,(H,8,9,11);1H2
• InChIKey: FWTZQTCIZRQKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,2,3,4-thiatriazol-5-yl)amino]phenol hydrate
• IUPAC Traditional name: 4-(1,2,3,4-thiatriazol-5-ylamino)phenol hydrate
• Synonyms: 4-(1,2,3,4-Thiatriazol-5-ylamino)phenol hydrate; 4-(1,2,3,4-噻三唑-5-氨基)酚 水合物

Database IDs

• CAS Number: 256348-45-5
• EC Number: 245-745-4
• MDL Number: MFCD00829408
• PubChem SID: 24851170; 162239759
• PubChem CID: 16211420

CALCULATED PROPERTIES

• Acid pKa: 9.459456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7917339
• LogD (pH = 7.4): 1.7880894
• Log P: 1.7917805
• Molar Refractivity: 50.4192 cm^3
• Polarizability: 17.831991 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Empirical Formula (Hill Notation): C7H6N4OS · xH2O

DETAILS

Sigma Aldrich - 188638

Packaging
1 g in glass bottle