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Basic information
- CAS
5470-37-1- Standard SMILES
CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21- InChIKey
ZUPHXNBLQCSEIA-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- 1-Methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid
- IUPAC
- 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
- English name
- Harmane-1,2,3,4-tetrahydro-3-carboxylic acid
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
5470-37-1Tetrahydroharman-3-carboxylic acid1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid1-Methyl-1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid7FCJ1OW7OX1H-Pyrido(3,4-b)indole-3-carboxylic acid, 2,3,4,9-tetrahydro-1-methyl-1-methyl-1H,2H,3H,4H,9H-pyrido(3,4-b)indole-3-carboxylic acidMTCARefChem:9076611-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
Show more names
NSC 26225AURORA 764AKOS BC-2998AKOS BBS-00007526IFLAB-BB F1918-0045OTAVA-BB BB5030340394Tryptophan - Impurity I
MFCD000221991,2,3,4-tetrahydroharman-3-carboxylic acidHarmane-1,2,3,4-tetrahydro-3-carboxylic acidHarmane 1,2,3,4 tetrahydro-3-carboxylic acid1-Methyl-tetrahydro-beta-carboline-3-carboxylic acid1-Methyl-1,2,3,4-Tetrahydropyrido[3,4-b]indole-3-carboxylic acidNSC26225(1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid
Properties
Computed structural propertiesFilling in
- 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
- 321
Experimental & physicochemical properties
Melting Point290 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 242 · 242-243 °C (decomp)
- Boiling point
- 488 · 488.0±45.0 °C(Predicted)
- Density
- 1.301 · 1.301±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Methanol (Slightly, Heated)
- pka
- 2.29 · 2.29±0.40(Predicted)
- form
- Solid
- color
- White to Off-White
- Major Application
- food and beveragespharmaceutical
- InChI
- 1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
- InChIKey
- ZUPHXNBLQCSEIA-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- ridadr
- 1544
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Applications
UsesReactant involved in synthesis of molecules for biological studies including:• ;Cytotoxicity and insecticidal activities of harmine derivatives1• ;Isoquinolines, β-carbolines, and 3-deazapurines via oxidative decarboxylation2• ;Cytotoxic evaluation of 1,3-di- and 1,3,9-trisubstituted β-carbolines3
UsesReactant involved in synthesis of molecules for biological studies including:Cytotoxicity and insecticidal activities of harmine derivativesIsoquinolines, β-carbolines, and 3-deazapurines via oxidative decarboxylationCytotoxic evaluation of 1,3-di- and 1,3,9-trisubstituted β-carbolines
General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Suppliers53 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Related reactions
3 records
Compound notes
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