9-Aminocamptothecin

HCID 72402

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 91421-43-1
Standard SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-FQEVSTJZSA-N
Molecular formula: C20H17N3O4
Average molar mass: 363.4 g/mol
Monoisotopic mass: 363.12190603

Names & identifiers

Preferred name: 9-Aminocamptothecin
IUPAC: (19S)-8-amino-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
English name: 9-Aminocamptothecin
Molecular formula: C20H17N3O4
Molecular weight: 363.37

Names & synonyms

9-Aminocamptothecin91421-43-19-Amino-cpt9-AMINO-20(S)-CAMPTOTHECINNSC-6030715MB77ICE2QNSC 603071(19S)-8-amino-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dioneDTXSID10873202(19S)-8-amino-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo(11.8.0.02,11.04,9.015,20)henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dioneRefChem:107746DTXCID50820699

Show more names

1H-Pyrano(3Campathecin ImpurityCAMPTOTHECIN, 9-AMINO-9-Aminocamptothecin >Camptothecin Impurity 14(20S)-9-AMINOCAMPTOTHECIN9-Aminocamptothecin, >96%

9-amino-20-camptothecin, (R,S)-aminocamptothecin9-Amino-camptothecin9-Amino-20-(S)-camptothecin9-amino camptothecinMFCD009098559-NH2-CamptothecinNSC603071

Database identifiers

CAS: 91421-43-1
PubChem CID: 72402
DTXSID: DTXSID10873202
ChEMBL: CHEMBL274070
ChEBI: CHEBI:80755
UNII: 5MB77ICE2Q
Nikkaji: J360.571J

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 27
Formal charge: 0
Complexity: 775

Physicochemical properties

Melting point: 142 · 142.0-145.0 °C
Boiling point: 819.6 · 819.6±65.0 °C(Predicted)
Density: 1.55 · 1.55±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
solubility: 1 mg/ml · ≤1mg/ml in DMSO;1mg/ml in dimethyl formamide
form: powder to crystal
pka: 11.23 · 11.23±0.20(Predicted)
color: Light yellow to Yellow to Orange
Merck: 14 · 14,431
InChI: InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
InChIKey: FUXVKZWTXQUGMW-FQEVSTJZSA-N
SMILES: N1C2C(=C(N)C=CC=2)C=C2CN3C(C=12)=CC1[C@](CC)(O)C(=O)OCC=1C3=O
CAS DataBase Reference: 91421 · 91421-43-1(CAS DataBase Reference)
FDA UNII: 5 MB77ICE2Q · 5MB77ICE2Q
NCI Dictionary of Cancer Terms: aminocamptothecin
NCI Drug Dictionary: aminocamptothecin
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
RTECS: 490500 · UQ0490500
HS Code: 29349990 · 29349990