tert-butyl 4-aminobenzoate

• ChemBase ID: 87608
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O(C(=O)c1ccc(cc1)N)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3
• InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-aminobenzoate
• IUPAC Traditional name: tert-butyl 4-aminobenzoate
• Synonyms: 4-(tert-Butoxycarbonyl)aniline; tert-Butyl 4-aminobenzoate; tert-Butyl 4-aminobenzoate; 4-氨基苯甲酸叔丁酯

Database IDs

• CAS Number: 18144-47-3
• MDL Number: MFCD00665790
• Beilstein Number: 2803178
• PubChem SID: 162074648; 24845991
• PubChem CID: 233272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2008383
• LogD (pH = 7.4): 2.2017448
• Log P: 2.2017565
• Molar Refractivity: 56.5893 cm^3
• Polarizability: 21.409285 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C; 108-110°C; 99 - 101°C
• Hydrophobicity(logP): 2.631

Safety Information

• Storage Warning: Irritant/Store under Argon/Air Sensitive
• 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: ≥98.0% (NT); 95%
• Empirical Formula (Hill Notation): C11H15NO2

DETAILS

Sigma Aldrich - 06975

Other Notes
Building block for the synthesis of antifolates, important as tumor cell inhibitors1,2