ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 70150
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: [nH]1c(cc2cc(c(cc12)N)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)cc(c(c2)N)OC
• InChI: InChI=1S/C12H14N2O3/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10/h4-6,14H,3,13H2,1-2H3
• InChIKey: DIEUGINJYISDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate
• Synonyms: 6-Amino-5-methoxy-1H-indole-2-carboxylic Acid Ethyl Ester; 6-Amino-5-methoxyindole-2-carboxylic acid ethyl ester; Ethyl 6-amino-5-methoxyindole-2-carboxylate; Ethyl 6-amino-5-methoxyindole-2-carboxylate; 6-氨基-5-甲氧基吲哚-2-甲酸乙酯

Database IDs

• CAS Number: 107575-60-0
• MDL Number: MFCD08064224
• PubChem SID: 162035875
• PubChem CID: 10966428

CALCULATED PROPERTIES

• Acid pKa: 12.277226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3625665
• LogD (pH = 7.4): 1.3656521
• Log P: 1.3656967
• Molar Refractivity: 64.9595 cm^3
• Polarizability: 25.452724 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Slightly Yellowish-Brown Solid
• Melting Point: 167-169°C

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%; 95+%