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Anthra[1,2-a]naphthacene (9CI) structure
Anthra[1,2-a]naphthacene (9CI) structure

Anthra[1,2-a]naphthacene (9CI)

Iupac Name:(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CAS No.:83915-83-7
Molecular Weight:405.48800
1. Names and Identifiers
1.1 Name
Anthra[1,2-a]naphthacene (9CI)
1.2 CAS No.
83915-83-7
1.3 CID
5362118
1.4 Molecular Formula
C30H18 (isomer)
1.5 Inchi
InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1
1.6 InChkey
CZRQXSDBMCMPNJ-ZUIPZQNBSA-N
1.7 Canonical Smiles
C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O
1.8 Isomers Smiles
C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O.O.O
2. Properties
3.1 Melting point
160ºC (Decomposes)
3.1 Refractive index
-45 ° (C=1, 0.25mol/L Zinc Acetate Buffer)
3.1 Precise Quality
405.22600
3.1 PSA
132.96000
3.1 logP
2.26430
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
S22-S24/25
4.1 Hazard Class
IRRITANT
4.1 RIDADR
TW3589990
4.1 WGK Germany
3
4.1 RTECS
TW3589990
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1A

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:405.48800g/mol
  • Molecular Formula:C30H18
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:441.24750046
  • Monoisotopic Mass:441.24750046
  • Complexity:550
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:135
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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