4-tert-butyl-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 243739
• Molecular Formular: C9H18ClN
• Molecular Mass: 175.69892
• Monoisotopic Mass: 175.11277726
• SMILES: C1(=CCNCC1)C(C)(C)C.Cl
• Canonical SMILES: CC(C1=CCNCC1)(C)C.Cl
• InChI: InChI=1S/C9H17N.ClH/c1-9(2,3)8-4-6-10-7-5-8;/h4,10H,5-7H2,1-3H3;1H
• InChIKey: RAIMUAUDUJPOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-tert-butyl-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-tert-butyl-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD22628371
• PubChem SID: 164299649
• PubChem CID: 71757335

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4862417
• LogD (pH = 7.4): -0.7007358
• Log P: 1.7264696
• Molar Refractivity: 45.7047 cm^3
• Polarizability: 17.907896 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%