tert-butyl N-(4-carbamimidoyl-2,6-dichlorophenyl)carbamate

• ChemBase ID: 810382
• Molecular Formular: C12H15Cl2N3O2
• Molecular Mass: 304.1724
• Monoisotopic Mass: 303.0541321
• SMILES: c1(c(cc(cc1Cl)C(=N)N)Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1c(Cl)cc(cc1Cl)C(=N)N)OC(C)(C)C
• InChI: InChI=1S/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-9-7(13)4-6(10(15)16)5-8(9)14/h4-5H,1-3H3,(H3,15,16)(H,17,18)
• InChIKey: FCTWHNUVLILHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-carbamimidoyl-2,6-dichlorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-carbamimidoyl-2,6-dichlorophenyl)carbamate
• Synonyms: 1-BOC-AMINO-4-CARBAMIMIDOYL-2,6-DICHLORO-BENZENE

Database IDs

• CAS Number: 885270-19-9

CALCULATED PROPERTIES

• Acid pKa: 11.841943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.59798783
• LogD (pH = 7.4): 0.64835966
• Log P: 2.776722
• Molar Refractivity: 87.6323 cm^3
• Polarizability: 28.983803 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%