1-methyl-2,3-dihydro-1H-indole-5-carboxylic acid

• ChemBase ID: 77458
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1(CCc2c1ccc(c2)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCN2C
• InChI: InChI=1S/C10H11NO2/c1-11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: GRSSYQXLYOLWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-methyl-2,3-dihydroindole-5-carboxylic acid
• Synonyms: 2,3-Dihydro-1-methyl-1H-indole-5-carboxylic acid; 5-Carboxy-1-methylindoline; 1-Methylindoline-5-carboxylic acid 97%; 1-methylindoline-5-carboxylic acid

Database IDs

• CAS Number: 380922-37-2
• MDL Number: MFCD09879911
• PubChem SID: 162042330
• PubChem CID: 23092002

CALCULATED PROPERTIES

• Acid pKa: 4.713916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9194372
• LogD (pH = 7.4): -0.85716087
• Log P: 1.7787611
• Molar Refractivity: 51.0524 cm^3
• Polarizability: 18.515135 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220.5-230°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 95%