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

• ChemBase ID: 141803
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: COC(=O)[C@@H]1Cc2ccccc2N1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(N1)cccc2
• InChI: InChI=1S/C10H11NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-5,9,11H,6H2,1H3/t9-/m0/s1
• InChIKey: URORFKDEPJFPOV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl (2S)-2,3-dihydro-1H-indole-2-carboxylate
• Synonyms: (S)-2,3-Dihydro-1H-indole-2-carboxylic acid methyl ester; (S)-Indoline-2-carboxylic acid methyl ester; (S)-(+)-Methyl indoline-2-carboxylate; (S)-2,3-二氢-1H-吲哚-2-羧酸甲酯; (S)-吲哚啉-2-羧酸甲酯; (S)-(+)-吲哚啉-2-羧酸甲酯

Database IDs

• CAS Number: 141410-06-2
• MDL Number: MFCD12796094
• Beilstein Number: 5334940
• PubChem SID: 162236037
• PubChem CID: 7020378

CALCULATED PROPERTIES

• Acid pKa: 14.360226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3217326
• LogD (pH = 7.4): 1.3217459
• Log P: 1.3217461
• Molar Refractivity: 50.1604 cm^3
• Polarizability: 18.869806 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D 31.0±1.5°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C10H11NO2

DETAILS

Sigma Aldrich - 712884

Packaging
500 mg in glass bottle