Basic information
- CAS
6543-83-5- Standard SMILES
CC1(C(=O)O)NCCc2c1[nH]c1ccccc21- InChIKey
CNUNWGNKMNLSTM-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Overview
condensation product of pyruvic acid and tryptamine
Names & identifiers
- Preferred name
- 2,3,4,9-tetrahydro-1-methyl-1H-pyrido(3,4-b)indole-1-carboxylic acid
- IUPAC
- 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
- English name
- 2,3,4,9-tetrahydro-1-methyl-1H-pyrido[3,4-b]indole-1-carboxylic acid
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
6543-83-52,3,4,9-Tetrahydro-1-methyl-1H-pyrido[3,4-b]indole-1-carboxylic acidDTXSID5011583481,2,3,4-Tetrahydro-1-methyl-beta-carboline-1-carboxylic acid1-methyl 1,2,3,4-tetrahydro-beta-carboline-1-carboxylic acid2,3,4,9-Tetrahydro-1-methyl-1H-pyrido(3,4-b)indole-1-carboxylic acidRefChem:713001-MTCCADTXCID901589830229-459-71-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid1-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
Show more names
1-Methyl-2,3,4,9-tetrahydro-1H-β-carboline-1-carboxylic acid1-Methyl-2,3,4,9-tetrahydro-1H-β-carboline-1-carboxylic acid1H-Pyrido[3,4-b]indole-1-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-
MFCD002278391-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acidChemDiv2_0042391-methyl-1,2,3,4-tetrahydrobeta-carbolinecarboxylic acid1H-Pyrido[3,4-b]indole-1-carboxylicacid, 2,3,4,9-tetrahydro-1-methyl-SCHEMBL9480993CNUNWGNKMNLSTM-UHFFFAOYSA-NHMS1381A15
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- form
- solid
- InChI
- 1S/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)
- InChIKey
- CNUNWGNKMNLSTM-UHFFFAOYSA-N
- SMILES
- CC1(NCCc2c1[nH]c3ccccc23)C(O)=O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H411
- Precautionary statements
- 264 · P264-P270-P273-P301+P310-P391-P405
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_class
- IRRITANT
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301-H411
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2
- Precautionary statements
- P264-P270-P273-P301+P310-P391-P405
Chemistry & industry
Suppliers9 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Aladdin Scientific[email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
许昌峰飞新材料科技有限公司19713077352; 19713077352 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海辰烛医药科技有限公司13162380607 · [email protected]
南京椒宁医药科技有限公司025-52388076 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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