2-[(2,4,5,6,7-2H5)-1H-indol-3-yl]acetic acid

• ChemBase ID: 134719
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1ccc2c(c1)c(c[nH]2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
• InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4,5,6,7-^2H₅)-1H-indol-3-yl]acetic acid
• IUPAC Traditional name: (2,4,5,6,7-^2H₅)-1H-indol-3-ylacetic acid
• Synonyms: Indole-2,4,5,6,7-d5-3-acetic acid; 吲哚-2,4,5,6,7-d5-3-乙酸

Database IDs

• CAS Number: 76937-78-5
• MDL Number: MFCD00209745
• PubChem SID: 162228995
• PubChem CID: 54301591

CALCULATED PROPERTIES

• Acid pKa: 4.6618505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.81362313
• LogD (pH = 7.4): -0.96409625
• Log P: 1.7097561
• Molar Refractivity: 48.4521 cm^3
• Polarizability: 19.745686 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-169 °C(lit.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 180.12 by atom % calculation
• Empirical Formula (Hill Notation): C10D5H4NO2

DETAILS

Sigma Aldrich - 591319

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.