6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid

• ChemBase ID: 158745
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: COc1ccc2c(c1)c1c([nH]2)C(NCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C(=O)O
• InChI: InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)
• InChIKey: GHEBCEHFQAHKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• IUPAC Traditional name: 6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• Synonyms: 6-Methoxy-1,2,3,4-tetrahydro-β-carboline-1-carboxylic acid; 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-1-carboxylic acid

Database IDs

• CAS Number: 17952-63-5
• MDL Number: MFCD00010826
• PubChem SID: 24857628; 162252881
• PubChem CID: 3848929

CALCULATED PROPERTIES

• Acid pKa: 1.6087784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3479874
• LogD (pH = 7.4): -1.3561707
• Log P: -1.3480151
• Molar Refractivity: 65.8727 cm^3
• Polarizability: 26.634737 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H14N2O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 293024

Packaging
100, 500 mg in glass bottle