tert-butyl 3-aminobenzoate

• ChemBase ID: 81503
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: Nc1cccc(c1)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
• InChIKey: YGIRNXMYJLWFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminobenzoate
• IUPAC Traditional name: tert-butyl 3-aminobenzoate
• Synonyms: tert-Butyl 3-aminobenzoate; tert-Butyl 3-aminobenzoate; 3-氨基苯甲酸叔丁酯

Database IDs

• CAS Number: 92146-82-2
• MDL Number: MFCD00729048
• Beilstein Number: 2717992
• PubChem SID: 162068622; 24845989
• PubChem CID: 2737408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2005496
• LogD (pH = 7.4): 2.2017412
• Log P: 2.2017565
• Molar Refractivity: 56.5893 cm^3
• Polarizability: 21.410032 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: Irritant
• 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: ≥97.0% (NT); 97%
• Empirical Formula (Hill Notation): C11H15NO2

DETAILS

Sigma Aldrich - 06965

Other Notes
Building block for preparing orthogonally protected pseudopeptide platforms1