9-Aminocamptothecin

Molecular Weight：363.373

Modify Date.: 2022-11-29 06:39

Introduction: 9-Amino Camptothecin is a derivative of Camptothecin (C175150), as antitumor agent. 9-AminocamptothecinSupplier View more+

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1. Names and Identifiers

1.1 Name: 9-Aminocamptothecin
1.2 Synonyms: (4S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione (S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]-indolizino[1,2-b]quinoline-3,14(4H,12H)-di (S)-10-AMino-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione (S)-10-Amino-4-ethyl-4-hydroxy-1H-pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (4S)- 1H-Pyrano[3′,4′:6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (S)- 4':6,7)indolizino(1,2-B)quinoline-3,14(4H,12H)-dione 4':6,7)indolizino(1,2-B)quinoline-3,14(4H,12H)-dione, 10-amino-4-ethyl-4-hydroxy-, (S)- 9-Amino-20(S)-camptothecin 9-AMINO-CAMPTOTHECIN AMinocaMptothecin CAMPTOTHECIN, 9-AMINO- CAMPTOTHECIN, 9-AMINO-(RG) NSC 603071

1.3 CAS No.: 91421-43-1

1.4 CID: 72402

1.5 Molecular Formula: C20H17N3O4 (isomer)

1.6 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

1.7 InChkey: FUXVKZWTXQUGMW-FQEVSTJZSA-N

1.8 Canonical Smiles: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5N=C4C3=C2)N)O

1.9 Isomers Smiles: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5N=C4C3=C2)N)O

2. Properties

2.1 Density: 1.55

2.1 Melting point: >300°C

2.1 Boiling point: 819.6 °C at 760 mmHg

2.1 Refractive index: 1.771

2.1 Flash Point: 449.5 °C

2.1 Precise Quality: 363.12200

2.1 PSA: 107.44000

2.1 logP: 2.24300

2.1 Appearance: Orange-yellow powder

2.2 Color/Form: Powder

2.3 pKa: 11.23±0.20(Predicted)

3. Use and Manufacturing

3.1 Usage: 9-Amino Camptothecin is a derivative of Camptothecin (C175150), as antitumor agent. 9-AminocamptothecinSupplier

4. Safety and Handling

4.1 RTECS: UQ0490500

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Other Information

7.0 Mesh: Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

7.1 Mesh Entry Terms: 9-amino-20(S)-camptothecin

8. Computational chemical data

Molecular Weight: 363.373g/mol
Molecular Formula: C₂₀H₁₇N₃O₄
Compound Is Canonicalized: True
XLogP3-AA: 0.3
Exact Mass: 363.12190603
Monoisotopic Mass: 363.12190603
Complexity: 775
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 106
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAQCAAADEzhngYyyPNIFgCoAyXyXAKCgCAhAiAImCF4ZNgJZPbA8dGWdAhm9gDL+QcQgMAOAAAAAAQCAAAAAAAACAQAAAAAAAAAAA==

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