[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methanamine hydrochloride

• ChemBase ID: 252337
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: n1c(occ1CN)c1sccc1.Cl
• Canonical SMILES: NCc1coc(n1)c1cccs1.Cl
• InChI: InChI=1S/C8H8N2OS.ClH/c9-4-6-5-11-8(10-6)7-2-1-3-12-7;/h1-3,5H,4,9H2;1H
• InChIKey: BVJMPIIWOBUJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(thiophen-2-yl)-1,3-oxazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [2-(thiophen-2-yl)-1,3-oxazol-4-yl]methanamine hydrochloride
• Synonyms: (2-thien-2-yl-1,3-oxazol-4-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD08271734
• PubChem SID: 164308247
• PubChem CID: 16321442

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.52368
• LogD (pH = 7.4): 0.16615786
• Log P: 0.92429584
• Molar Refractivity: 56.7101 cm^3
• Polarizability: 18.629856 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%
• Salt Data: HCl