2-(diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride

• ChemBase ID: 130859
• Molecular Formular: C17H29ClN2O3
• Molecular Mass: 344.87676
• Monoisotopic Mass: 344.18667048
• SMILES: CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC.Cl
• Canonical SMILES: CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC.Cl
• InChI: InChI=1S/C17H28N2O3.ClH/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3;/h8-9,13H,4-7,10-12,18H2,1-3H3;1H
• InChIKey: PRGUDWLMFLCODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate hydrochloride
• IUPAC Traditional name: oxybuprocaine hydrochloride
• Synonyms: Benoxinate hydrochloride; Oxybuprocaine HCl; 4-氨基-3-丁氧基苯甲酸二乙基氨基乙基酯; 丁氧卡因 盐酸盐; 奥布卡因 盐酸盐

Database IDs

• CAS Number: 5987-82-6
• EC Number: 227-808-8
• MDL Number: MFCD00012512
• PubChem SID: 162225137; 24892118
• PubChem CID: 6420040

CALCULATED PROPERTIES

• Acid pKa: 19.758059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13483523
• LogD (pH = 7.4): 1.4779223
• Log P: 3.046285
• Molar Refractivity: 90.6368 cm^3
• Polarizability: 34.663467 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DG1502900
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• 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

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl
• Suitability: meets USP testing specifications