Basic information
- CAS
16253-64-8- Standard SMILES
COC(=O)C1Cc2c([nH]c3ccccc23)CN1- InChIKey
QZGCHMZBGHVZFB-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- 2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester
- IUPAC
- methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
- English name
- 2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl esterRefChem:441712801-613-316253-64-8methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate2,3,4,9-Tetrahydro-1H-b-carboline-3-carboxylic acid methyl esterMethyl 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylateMFCD00642923METHYL 1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE(+/-)-Methyl 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylateMethyl2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylateChemDiv1_000390
Show more names
SMR000019205STOCK1N-27701.beta.-Carbocin-3-carboxylic acid, methyl(ester)(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHmethyl 2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylate
MLS000084859CHEMBL358326SCHEMBL1491317SCHEMBL19161142SCHEMBL30148072HMS588B16(S)-2,3,4,9-Tetrahydro-1H-pyridol[3,4-b]-3-indolecarboxylic acid methyl esterDTXSID901357233
Database identifiers
- CAS
16253-64-8- PubChem CID
- 177728
- DTXSID
DTXSID901357233- ChEMBL
CHEMBL358326- EC Number
- 801-613-3
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 54.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 190 · 190-192 °C (decomp)
- Boiling point
- 401.9 · 401.9±45.0 °C(Predicted)
- Density
- 1.262 · 1.262±0.06 g/cm3(Predicted)
- pka
- 17.21 · 17.21±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate, is an intermediate used for the synthesis of various pharmacutical and biologically active compounds. It is used for the synthesis of the marine indole alkaloid Eudistomin U. It is also an intermediate for the synthesis of Biriperone (B399750).
Suppliers14 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南京诺希生物科技有限公司025-85767923 18512596075
济宁一泽医药科技有限公司15192473210 · [email protected]
HaBo Hong Kong Co., Limited.+86-25-18512596065 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
8 records
Compound notes
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