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

• ChemBase ID: 146253
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: CC(C)(C)OC(=O)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7H,8-9,14H2,1-3H3,(H,15,16)
• InChIKey: NUANLVJLUYWSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
• Synonyms: 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene; (4-Aminomethyl-benzyl)-carbamic acid tert-butyl ester; 1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene; 1-(N-Boc-氨基甲基)-4-(氨基甲基)苯

Database IDs

• CAS Number: 108468-00-4; 220298-96-4
• MDL Number: MFCD02683058
• PubChem SID: 162240452; 24878400
• PubChem CID: 3354775

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.80473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2709008
• LogD (pH = 7.4): -0.3307705
• Log P: 1.7168801
• Molar Refractivity: 67.8778 cm^3
• Polarizability: 26.636944 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 64-68 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: H2NCH2C6H4CH2NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 539449

Packaging
1, 5 g in glass bottle