3-(5-amino-1,3,4-thiadiazol-2-yl)phenol

• ChemBase ID: 273704
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: s1c(nnc1N)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nnc(s1)N
• InChI: InChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)5-2-1-3-6(12)4-5/h1-4,12H,(H2,9,11)
• InChIKey: FQUOYEHJJRUIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1,3,4-thiadiazol-2-yl)phenol
• IUPAC Traditional name: 3-(5-amino-1,3,4-thiadiazol-2-yl)phenol
• Synonyms: 3-(5-amino-1,3,4-thiadiazol-2-yl)phenol

Database IDs

• MDL Number: MFCD11137505
• PubChem SID: 164329614
• PubChem CID: 13142208

CALCULATED PROPERTIES

• Acid pKa: 9.434147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3247644
• LogD (pH = 7.4): 1.3208501
• Log P: 1.3248209
• Molar Refractivity: 62.6454 cm^3
• Polarizability: 19.273142 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.266

Product Information

• Purity: 95%