tert-butyl 4-(methylamino)benzoate

• ChemBase ID: 295110
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CC(C)(C)OC(=O)c1ccc(cc1)NC
• Canonical SMILES: CNc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)9-5-7-10(13-4)8-6-9/h5-8,13H,1-4H3
• InChIKey: ZCMMQKVHAWGLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(methylamino)benzoate
• IUPAC Traditional name: tert-butyl 4-(methylamino)benzoate
• Synonyms: 4-(Aminomethyl)benzoic acid tert-butyl ester; tert-Butyl 4-(aminomethyl)benzoate

Database IDs

• PubChem SID: 180680641
• PubChem CID: 22291264

CALCULATED PROPERTIES

• Molar Refractivity: 62.0827 cm^3
• Polarizability: 23.25028 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5016277
• LogD (pH = 7.4): 2.5034375
• Log P: 2.5034606

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%