Basic information
- Standard SMILES
O=C(O)C1Cc2c([nH]c3ccccc23)CN1- InChIKey
FSNCEEGOMTYXKY-UHFFFAOYSA-N- Molecular formula
- C12H12N2O2
- Average molar mass
- 216.24 g/mol
- Monoisotopic mass
- 216.08987762
Overview
1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is an alpha-amino acid, an aromatic amino acid and a beta-carboline alkaloid.
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
- IUPAC
- 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Names & synonyms
6052-68-21,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acidCCRIS 6486CK2W5X3J2KNSC 96912NSC-96912CHEBI:91151DTXSID401032096THBC-CARefChem:410551DTXCID308930882,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Show more names
2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acidMFCD00204332Tetrahydro-beta-carboline-3-carboxylic acidL-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acidTryptophan EP Impurity HH-D-Tpi-OH;D-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid;D-Tryptoline-3-carboxylic acid;D-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid
Database identifiers
- CAS
42438-90-4、6052-68-2- PubChem CID
- 98285
- DTXSID
DTXSID401032096- ChEMBL
CHEMBL149177- ChEBI
CHEBI:91151- UNII
- CK2W5X3J2K
- EC Number
- 621-804-3
- Nikkaji
- J314.695B
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Experimental & physicochemical properties
Melting Point282 - 284 °C
Physical DescriptionSolid
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
55 records
Linked notes
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