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561-20-6 structure

17-Norcuran-16-propanoicacid, 19,20-didehydro-b,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (bS,16b)-

CAS No.:561-20-6
EINECS(EC#): 209-215-6
Molecular Weight:490.425
Molecular Formula:C21H22N4O10 (isomer)
1. Names and Identifiers
1.1 Synonyms

[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid (non-preferred name) 2,3-Dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic Acid 2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid 7,9-Methano-7H-oxepino[3,4-a]pyrrolo[2,3-d]carbazole-13-acetic acid,2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-1-nitro-2,3-dioxo-,(4bS,7S,7aS,8aR,13S,13aR,13bS)- 9,10-Secostrychnidin-10-oicacid, 2,3-dihydro-4-nitro-2,3-dioxo- Cacotheline (6CI,7CI,8CI) cacotheline monohydrate Kacotheline NSC 5069

1.2 Inchi
InChI=1S/C21H21N3O7.HNO3/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27;2-1(3)4/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27);(H,2,3,4)/t10-,13-,14-,16-,20-,21+;/m0./s1
1.3 InChkey
CIOPNMYNTPMVLN-NZHNXQRUSA-N
1.4 Canonical Smiles
C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O.[N+](=O)(O)[O-]
2. 3D Conformer
3. Properties
3.1 Density
1.62
3.2 Boiling Point
695.8 °C at 760 mmHg
3.3 Refractive Index
1.71
3.4 Flash Point
374.6 °C
4. Safety and Handling
4.1 Safety Statements
S22;S24/25
4.2 HazardClass
6.1(b)
4.3 PackingGroup
III
4.4 Transport
2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H331 Toxic if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:490.425g/mol
  • Molecular Formula:C21H22N4O10
  • Compound Is Canonicalized:True
  • Exact Mass:490.134
  • Monoisotopic Mass:490.134
  • Complexity:1080
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:208A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7vAAAAAAAAAAAAAAAAAAAAWLAAAA8QIAABAAAAFgAAAAAHgAUCAAADzzhgAYACAPQRgCJ AqTSSwCAAAAgAAAgCIGIAEgIBB4A4QAGUAAHsACIoUOY2fOfgAAAAAAAAACQAASACCQAAAAAAAAA AA==
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