tert-butyl N-[4-(aminomethyl)phenyl]carbamate

• ChemBase ID: 10447
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1c(ccc(c1)NC(=O)OC(C)(C)C)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h4-7H,8,13H2,1-3H3,(H,14,15)
• InChIKey: URXUHALBOWYXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(aminomethyl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(aminomethyl)phenyl]carbamate
• Synonyms: tert-Butyl [4-(aminomethyl)phenyl]carbamate; 4-(Aminomethyl)aniline, 1-BOC protected; 4-Aminobenzylamine, 4-BOC protected; tert-butyl N-[4-(aminomethyl)phenyl]carbamate; (4-Aminomethyl-phenyl)-carbamic acid tert-butyl ester; 4-(Aminomethyl)-N-Boc-aniline; tert-Butyl N-[4-(aminomethyl)phenyl]carbamate; 4-(Boc-amino)benzylamine; (4-Aminomethyl-phenyl)-carbamic acid tert-butyl ester; 4-(tert-Butoxycarbonylamino)benzylamine

Database IDs

• CAS Number: 220298-96-4
• MDL Number: MFCD02183573
• PubChem SID: 160973754
• PubChem CID: 2794659

CALCULATED PROPERTIES

• Acid pKa: 13.01748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9739772
• LogD (pH = 7.4): -0.0044962973
• Log P: 2.0099754
• Molar Refractivity: 64.8236 cm^3
• Polarizability: 24.784119 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C; 107-113 °C; 89-94°C

Safety Information

• Storage Warning: Corrosive/Harmful; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H18N2O2

DETAILS

Sigma Aldrich - 737283

Packaging
500 mg in glass bottle