ethyl (2S)-2,3-dihydro-1H-indole-2-carboxylate hydrochloride

• ChemBase ID: 296558
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: CCOC(=O)[C@@H]1Cc2ccccc2N1.Cl
• Canonical SMILES: CCOC(=O)[C@@H]1Cc2c(N1)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10;/h3-6,10,12H,2,7H2,1H3;1H/t10-;/m0./s1
• InChIKey: VTNFLVJEOPKVIC-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2,3-dihydro-1H-indole-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2,3-dihydro-1H-indole-2-carboxylate hydrochloride
• Synonyms: (S)-Indoline-2-carboxylic acid ethyl ester hydrochloride; Ethyl (S)-indoline-2-carboxylate hydrochloride; (S)-吲哚-2-羧酸乙酯盐酸盐

Database IDs

• CAS Number: 79854-42-5
• MDL Number: MFCD09033207
• PubChem SID: 180682089
• PubChem CID: 22822759

CALCULATED PROPERTIES

• Acid pKa: 14.359572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6785406
• LogD (pH = 7.4): 1.6785539
• Log P: 1.678554
• Molar Refractivity: 54.909 cm^3
• Polarizability: 20.709082 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-158°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%