3-({[(tert-butoxy)carbonyl]amino}methyl)benzoic acid

• ChemBase ID: 38795
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1ccc(cc1CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-5-4-6-10(7-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: MQNHKLMHRZYTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(tert-butoxy)carbonyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 3-{[(tert-butoxycarbonyl)amino]methyl}benzoic acid
• Synonyms: 3-(Boc-aminomethyl)benzoic acid; Boc-Mamb-OH; 3-(((tert-Butoxycarbonyl)amino)methyl)benzoic acid; 3-(N-Boc-氨甲基)苯甲酸

Database IDs

• CAS Number: 117445-22-4
• MDL Number: MFCD00273426
• Beilstein Number: 6957774
• PubChem SID: 161002102; 24848963
• PubChem CID: 2755929

CALCULATED PROPERTIES

• Acid pKa: 4.03042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7683957
• LogD (pH = 7.4): -0.89266807
• Log P: 2.2486947
• Molar Refractivity: 66.6606 cm^3
• Polarizability: 25.634521 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 95+%
• Linear Formula: (CH3)3CO2CNHCH2C6H4CO2H

DETAILS

Sigma Aldrich - 14971

Packaging
1, 5 g in poly bottle