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

• ChemBase ID: 270236
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: n1c(nsc1N)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nsc(n1)N
• InChI: InChI=1S/C8H7N3OS/c9-8-10-7(11-13-8)5-1-3-6(12)4-2-5/h1-4,12H,(H2,9,10,11)
• InChIKey: SVUNJJRELFGEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12137248
• PubChem SID: 164326146
• PubChem CID: 43556081

CALCULATED PROPERTIES

• Acid pKa: 9.106622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1632142
• LogD (pH = 7.4): 2.1550844
• Log P: 2.1635013
• Molar Refractivity: 62.6454 cm^3
• Polarizability: 19.26575 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%