2-(1,3-thiazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 34251
• Molecular Formular: C5H9ClN2S
• Molecular Mass: 164.65636
• Monoisotopic Mass: 164.01749698
• SMILES: n1c(scc1)CCN.Cl
• Canonical SMILES: NCCc1nccs1.Cl
• InChI: InChI=1S/C5H8N2S.ClH/c6-2-1-5-7-3-4-8-5;/h3-4H,1-2,6H2;1H
• InChIKey: WYVAWIXRBQVQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-thiazoleethanamine hydrochloride
• Synonyms: 2-(1,3-Thiazol-2-yl)ethanamine hydrochloride; 2-THIAZOL-2-YL-ETHYLAMINE HCL; 2-Thiazol-2-yl-ethylamine hydrochloride

Database IDs

• CAS Number: 1072084-99-1
• MDL Number: MFCD06739034
• PubChem SID: 160997558
• PubChem CID: 44120524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9110305
• LogD (pH = 7.4): -1.8992423
• Log P: 0.06798622
• Molar Refractivity: 33.7662 cm^3
• Polarizability: 13.2379465 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%