tert-butyl N-(2-amino-5-methoxyphenyl)carbamate

• ChemBase ID: 289301
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: O=C(OC(C)(C)C)Nc1cc(OC)ccc1N
• Canonical SMILES: COc1ccc(c(c1)NC(=O)OC(C)(C)C)N
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-10-7-8(16-4)5-6-9(10)13/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: ATQQUUXZLWAIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-amino-5-methoxyphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-amino-5-methoxyphenyl)carbamate
• Synonyms: tert-Butyl (2-amino-5-methoxyphenyl)carbamate; (2-Amino-5-methoxy-phenyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 362670-09-5
• MDL Number: MFCD09701255
• PubChem SID: 180674832
• PubChem CID: 51358605

CALCULATED PROPERTIES

• Acid pKa: 12.774031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8880538
• LogD (pH = 7.4): 1.8974863
• Log P: 1.8976097
• Molar Refractivity: 67.5138 cm^3
• Polarizability: 25.096106 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%