3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,3-thiazol-2-imine hydrochloride

• ChemBase ID: 249663
• Molecular Formular: C14H13ClN2S
• Molecular Mass: 276.78442
• Monoisotopic Mass: 276.04879711
• SMILES: n1(c(=N)scc1)Cc1c2c(ccc1)cccc2.Cl
• Canonical SMILES: N=c1sccn1Cc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C14H12N2S.ClH/c15-14-16(8-9-17-14)10-12-6-3-5-11-4-1-2-7-13(11)12;/h1-9,15H,10H2;1H
• InChIKey: WEXDAFJGXFYWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,3-thiazol-2-imine hydrochloride
• IUPAC Traditional name: 3-(naphthalen-1-ylmethyl)-1,3-thiazol-2-imine hydrochloride
• Synonyms: 3-(1-naphthylmethyl)-1,3-thiazol-2(3H)-imine hydrochloride

Database IDs

• MDL Number: MFCD08447164
• PubChem SID: 164305573
• PubChem CID: 42915353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4884428
• LogD (pH = 7.4): 3.012371
• Log P: 3.4656968
• Molar Refractivity: 83.761 cm^3
• Polarizability: 29.26277 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.594

Product Information

• Purity: 95%
• Salt Data: HCl