5-[2-(pyrrolidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 17527
• Molecular Formular: C8H14N4S
• Molecular Mass: 198.28856
• Monoisotopic Mass: 198.09391747
• SMILES: c1(CCN2CCCC2)nnc(s1)N
• Canonical SMILES: Nc1nnc(s1)CCN1CCCC1
• InChI: InChI=1S/C8H14N4S/c9-8-11-10-7(13-8)3-6-12-4-1-2-5-12/h1-6H2,(H2,9,11)
• InChIKey: QNKZCBMXVDBJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyrrolidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(pyrrolidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Pyrrolidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 14069-13-7
• MDL Number: MFCD07186497
• PubChem SID: 160980834
• PubChem CID: 3163212

CALCULATED PROPERTIES

• Acid pKa: 14.9747715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5941715
• LogD (pH = 7.4): -0.83894473
• Log P: 0.26098937
• Molar Refractivity: 55.673 cm^3
• Polarizability: 20.170214 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.748

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%