propyl 4-aminobenzoate

• ChemBase ID: 92074
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: Nc1ccc(cc1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3
• InChIKey: NBFQYHKHPBMJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-aminobenzoate
• IUPAC Traditional name: risocaine
• Synonyms: 4-Aminobenzoic acid n-propyl ester; n-Propyl 4-aminobenzoate; n-Propyl 4-aminobenzoate; 对氨基苯甲酸正丙酯

Database IDs

• CAS Number: 94-12-2
• EC Number: 202-306-1
• MDL Number: MFCD00017111
• Beilstein Number: 1211203
• PubChem SID: 162078772
• PubChem CID: 7174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.026249
• LogD (pH = 7.4): 2.027116
• Log P: 2.0271273
• Molar Refractivity: 52.0563 cm^3
• Polarizability: 19.568523 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C; 73-75°C

Safety Information

• Storage Warning: Irritant
• RTECS: DG3090000
• TSCA Listed: 否

Product Information

• Purity: 98%