methyl 2,3-dihydro-1H-indole-5-carboxylate

• ChemBase ID: 68118
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1CCc2cc(ccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C10H11NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-3,6,11H,4-5H2,1H3
• InChIKey: VVAPQJBMJBCZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydro-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 2,3-dihydro-1H-indole-5-carboxylate
• Synonyms: Methyl indoline-5-carboxylate

Database IDs

• CAS Number: 141452-01-9
• MDL Number: MFCD07371630
• PubChem SID: 162033850
• PubChem CID: 21782110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4877003
• LogD (pH = 7.4): 1.4893681
• Log P: 1.4893894
• Molar Refractivity: 51.5867 cm^3
• Polarizability: 18.764988 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.296

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%