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

• ChemBase ID: 50885
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1c(scc1)CCN
• Canonical SMILES: NCCc1nccs1
• InChI: InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2
• InChIKey: TWZOYAWHWDRMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-thiazoleethanamine
• Synonyms: 2-(1,3-thiazol-2-yl)ethanamine; [2-(1,3-thiazol-2-yl)ethyl]amine dihydrocloride; 2-(1,3-thiazol-2-yl)ethan-1-amine; 2-Thiazol-2-yl-ethylamine

Database IDs

• CAS Number: 18453-07-1
• MDL Number: MFCD08060802
• PubChem SID: 162055648
• PubChem CID: 87653

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

Physical Property

• Melting Point: 234 - 237°C
• Partition Coefficient: -0.849
• Hydrophobicity(logP): -0.223

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Salt Data: 2 HCl