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

• ChemBase ID: 38800
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1cc(ccc1CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: LNKHBRDWRIIROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(tert-butoxy)carbonyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 4-{[(tert-butoxycarbonyl)amino]methyl}benzoic acid
• Synonyms: 4-(Boc-aminomethyl)benzoic acid; 4-(N-tert-Butoxyaminomethyl)benzoic acid 97%; 4-(((tert-butoxycarbonyl)amino)methyl)benzoic acid; Boc-Pamb-OH; 4-{[(tert-butoxycarbonyl)amino]methyl}benzoic acid; 4-(Boc-氨基甲基)苯甲酸

Database IDs

• CAS Number: 33233-67-9
• MDL Number: MFCD00228182
• Beilstein Number: 2854286
• PubChem SID: 24844913; 161002107
• PubChem CID: 853605

CALCULATED PROPERTIES

• Acid pKa: 4.065221
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8017207
• LogD (pH = 7.4): -0.87178046
• Log P: 2.2486947
• Molar Refractivity: 66.6606 cm^3
• Polarizability: 25.634472 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 164-168 °C
• Hydrophobicity(logP): 2.59

Safety Information

• Storage Warning: IRRITANT; 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: ≥98.0% (T); 95%
• Linear Formula: (CH3)3CO2CNHCH2C6H4CO2H