tert-butyl N-(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

• ChemBase ID: 276595
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: c12c(NCCC1NC(=O)OC(C)(C)C)cc(cc2)Cl
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNc2c1ccc(c2)Cl
• InChI: InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-11-6-7-16-12-8-9(15)4-5-10(11)12/h4-5,8,11,16H,6-7H2,1-3H3,(H,17,18)
• InChIKey: JDVYZDULNLHBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• Synonyms: tert-butyl N-(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

Database IDs

• MDL Number: MFCD19382235
• PubChem SID: 164332505
• PubChem CID: 54594252

CALCULATED PROPERTIES

• Acid pKa: 13.507337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6124003
• LogD (pH = 7.4): 2.6160889
• Log P: 2.6161363
• Molar Refractivity: 76.9696 cm^3
• Polarizability: 29.254065 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%