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

• ChemBase ID: 13320
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1c(c(cc(c1)Cc1nnc(s1)N)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nnc(s1)N
• InChI: InChI=1S/C11H13N3O2S/c1-15-8-4-3-7(5-9(8)16-2)6-10-13-14-11(12)17-10/h3-5H,6H2,1-2H3,(H2,12,14)
• InChIKey: BKKKEBSOCPEXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-amine; 5-(3,4-Dimethoxy-benzyl)-[1,3,4]thiadiazol-2-yl-amine

Database IDs

• CAS Number: 313957-85-6
• MDL Number: MFCD00980511
• PubChem SID: 160976627
• PubChem CID: 740440

CALCULATED PROPERTIES

• Acid pKa: 14.881418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2456629
• LogD (pH = 7.4): 1.2456777
• Log P: 1.245678
• Molar Refractivity: 67.6519 cm^3
• Polarizability: 24.815632 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false