Basic information
- CAS
40041-96-1- Standard SMILES
C=Cc1cncc2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3- InChIKey
FACXQEOSOVJIPD-UHFFFAOYSA-N- Molecular formula
- C20H15N3O
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.12151211
Overview
Angustine is a member of beta-carbolines.
Names & identifiers
- Preferred name
- Angustine
- IUPAC
- 19-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
- English name
- Angustine
- Molecular formula
- C20H15N3O
- Molecular weight
- 313.35
Names & synonyms
Angustine40041-96-1DTXSID2019310519-ethenyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one19-ethenyl-3,13,17-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-oneRefChem:112751DTXCID90115596ACon1_001438C09032Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-AC1L9C1TAngustin
Show more names
1-Vinyl-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-oneIndolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-
SureCN2953015CHEBI:2725orb2279449SCHEMBL2953015SCHEMBL29363202AKOS040734953T124898BRD-K36899820-001-01-4
Database identifiers
- CAS
40041-96-1
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 49 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 585
Physicochemical properties
- Melting point
- 350 °C · >350 °C(Solv: dichloromethane (75-09-2); methanol (67-56-1))
- Boiling point
- 648.2 · 648.2±55.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 16.57 · 16.57±0.20(Predicted)
Chemistry & industry
Applications
DescriptionA synthesis of angustine has recently been reported. Ethyl oxalate is condensed with 4-methyl-5-vinylinicotinonitrile followed by condensation of the lactone thus produced with tryptamine. Hydrolysis and then cyclization of the product yields angustine.
Suppliers3 total
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
Additional notes
DefinitionChEBI: Angustine is a member of beta-carbolines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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