propan-2-yl 4-aminobenzoate

• ChemBase ID: 13836
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(C(=O)OC(C)C)ccc(cc1)N
• Canonical SMILES: CC(OC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3
• InChIKey: JWCPZKNBPMSYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-aminobenzoate
• IUPAC Traditional name: isopropyl 4-aminobenzoate
• Synonyms: 4-Aminobenzoic acid isopropyl ester; Isopropyl 4-aminobenzoate; 4-Amino-benzoic acid isopropyl ester; isopropyl 4-aminobenzoate; 对氨基苯甲酸异丙酯

Database IDs

• CAS Number: 18144-43-9
• MDL Number: MFCD00017108
• PubChem SID: 160977143
• PubChem CID: 87470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9203099
• LogD (pH = 7.4): 1.9211688
• Log P: 1.9211798
• Molar Refractivity: 51.9511 cm^3
• Polarizability: 19.568493 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%