(5-tert-butyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride

• ChemBase ID: 236639
• Molecular Formular: C7H14ClN3S
• Molecular Mass: 207.72416
• Monoisotopic Mass: 207.05969614
• SMILES: c1(nnc(s1)CN)C(C)(C)C.Cl
• Canonical SMILES: NCc1nnc(s1)C(C)(C)C.Cl
• InChI: InChI=1S/C7H13N3S.ClH/c1-7(2,3)6-10-9-5(4-8)11-6;/h4,8H2,1-3H3;1H
• InChIKey: HCTLIMXYBVUXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-tert-butyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride
• Synonyms: (5-tert-butyl-1,3,4-thiadiazol-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22375224
• PubChem SID: 164292549
• PubChem CID: 71755750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0970763
• LogD (pH = 7.4): 0.51577646
• Log P: 0.8698279
• Molar Refractivity: 47.3327 cm^3
• Polarizability: 17.906885 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%