1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride

• ChemBase ID: 252846
• Molecular Formular: C9H16ClN3S
• Molecular Mass: 233.76144
• Monoisotopic Mass: 233.07534621
• SMILES: n1c(csc1C)CN1CCNCC1.Cl
• Canonical SMILES: Cc1scc(n1)CN1CCNCC1.Cl
• InChI: InChI=1S/C9H15N3S.ClH/c1-8-11-9(7-13-8)6-12-4-2-10-3-5-12;/h7,10H,2-6H2,1H3;1H
• InChIKey: NFXXDILBSDEWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine hydrochloride; 1-[(2-Methyl-4-thiazolyl)methyl]piperazine hydrochloride; 1-[(2-甲基-4-噻唑基)甲基]盐酸哌嗪

Database IDs

• CAS Number: 880361-73-9
• MDL Number: MFCD07771967
• PubChem SID: 164308756
• PubChem CID: 16382666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8770454
• LogD (pH = 7.4): -1.5628645
• Log P: 0.24204363
• Molar Refractivity: 54.483 cm^3
• Polarizability: 21.391365 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.718

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%
• Salt Data: HCl