Nitrarine
Basic information
- CAS
20069-03-8- Standard SMILES
c1ccc2c3c([nH]c2c1)[C@H]1[C@H]2CC[C@H]([C@@H]4CCCN[C@@H]42)N1CC3- InChIKey
SBGPASZOVGSOFJ-CHBAHTGHSA-N- Molecular formula
- C20H25N3
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.20484781
Overview
Nitrarine has been reported in Nitraria schoberi, Nitraria komarovii, and Nitraria billardierei with data available.
Names & identifiers
- Preferred name
- Nitrarine
- IUPAC
- (1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene
- English name
- NITRARINE
- Molecular formula
- C20H25N3
- Molecular weight
- 307.43
Names & synonyms
Nitrarine20069-03-8DTXSID301346593(1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene(1S,2R,15R,16R,21S)-4,14,20-triazahexacyclo(13.6.2.02,14.03,11.05,10.016,21)tricosa-3(11),5,7,9-tetraeneRefChem:1092438DTXCID301775263NSC708933NTL-B2CHEMBL2165597CHEMBL2219846SCHEMBL29349973
Show more names
5,14-Ethanoindolo[2',3':3,4]pyrido[1,2-g]-1,6-naphthyridine, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-, (4aR,5R,13bR,14S,14aS)-
BDBM50396002NSC-708933
Database identifiers
- CAS
20069-03-8- PubChem CID
- 398797
- DTXSID
DTXSID301346593- ChEMBL
CHEMBL2219846- Nikkaji
- J2.927.634J
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 31.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 480
Physicochemical properties
- Melting point
- 23 l-2°C · 23l-2°C
- Boiling point
- 499.6 · 499.6±45.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 18.22 · 18.22±0.20(Predicted)
Chemistry & industry
Applications
DescriptionThe structure of this alkaloid from Nitraria schoberi has recently been revised by Russian workers to that shown above which is based upon ultraviolet, infrared, NMR and mass spectrometry of the parent base and X-ray crystallography of the dihydrobromide hydrate.
UsesNitrarine antibody-drug. Also used in synthesis of anti-EGFR antibody conjugates.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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