(3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 58920
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1ccc2[nH]c3c(c2c1)C[C@H](NC3)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
• InChIKey: FSNCEEGOMTYXKY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• Synonyms: 2,3,4,9-Tetrahydro-1H-β-carboline-3-carboxylic acid; (S)-(-)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid; (3S)-2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid; (S)-(-)-2,3,4,9-四氢-1H-吡啶[3,4-b]吲哚-3-羧酸; 2,3,4,9-四氢-1H-β-咔啉-3-羧酸

Database IDs

• CAS Number: 42438-90-4
• MDL Number: MFCD00272641
• PubChem SID: 162063683
• PubChem CID: 449440

CALCULATED PROPERTIES

• Acid pKa: 1.9711947
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1884582
• LogD (pH = 7.4): -1.1982559
• Log P: -1.1886015
• Molar Refractivity: 59.4095 cm^3
• Polarizability: 24.19955 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 °C (dec.)(lit.)
• Optical Rotation: [α]20/D -70°, c = 1 in hydrochloric acid

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 96%
• Empirical Formula (Hill Notation): C12H12N2O2