methyl 2-(3-aminopropoxy)benzoate hydrochloride

• ChemBase ID: 297673
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: COC(=O)c1ccccc1OCCCN.Cl
• Canonical SMILES: NCCCOc1ccccc1C(=O)OC.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-14-11(13)9-5-2-3-6-10(9)15-8-4-7-12;/h2-3,5-6H,4,7-8,12H2,1H3;1H
• InChIKey: GQXXGONHFAJVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-aminopropoxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 2-(3-aminopropoxy)benzoate hydrochloride
• Synonyms: 2-(3-Aminopropoxy)benzoic acid methyl ester hydrochloride; Methyl 2-(3-aminopropoxy)benzoate hydrochloride; 2-(3-氨基丙醇)苯甲酸甲酯盐酸盐

Database IDs

• MDL Number: MFCD08064272
• PubChem SID: 180683204
• PubChem CID: 13998422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9342968
• LogD (pH = 7.4): -1.3359152
• Log P: 1.0820274
• Molar Refractivity: 57.3617 cm^3
• Polarizability: 22.479185 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%