ethyl 3,4-diaminobenzoate

• ChemBase ID: 49254
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1cc(c(cc1)N)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,10-11H2,1H3
• InChIKey: NUJBTXFFJUGENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-diaminobenzoate
• IUPAC Traditional name: ethyl 3,4-diaminobenzoate
• Synonyms: 3,4-Diaminobenzoic acid ethyl ester; Ethyl 3,4-diaminobenzoate; Ethyl 3,4-diaminobenzoate; 4-(Ethoxycarbonyl)benzene-1,2-diamine; 4-(Ethoxycarbonyl)phenylene-1,2-diamine; 3,4-二氨基苯甲酸乙酯

Database IDs

• CAS Number: 37466-90-3
• MDL Number: MFCD00179337
• PubChem SID: 162054017
• PubChem CID: 458855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67440367
• LogD (pH = 7.4): 0.67566276
• Log P: 0.67567885
• Molar Refractivity: 52.2327 cm^3
• Polarizability: 18.878958 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C; 108-113°C
• Hydrophobicity(logP): 0.849

Safety Information

• Storage Warning: IRRITANT; 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%; 97%