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

• ChemBase ID: 15159
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1nc(sc1Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Cc1nnc(s1)N
• InChI: InChI=1S/C10H11N3OS/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: GYXJNPCMLREPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Methoxy-benzyl)-[1,3,4]thiadiazol-2-ylamine; 5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01044257
• PubChem SID: 160978466
• PubChem CID: 800231

CALCULATED PROPERTIES

• Acid pKa: 14.885758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4033341
• LogD (pH = 7.4): 1.403349
• Log P: 1.4033493
• Molar Refractivity: 61.1887 cm^3
• Polarizability: 22.269392 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%