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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Antineoplastic Agents
1,4-Methanoazulene, 7-bromodecahydro-4,8,8-trimethyl-9-methylene- (8CI,9CI) structure
1,4-Methanoazulene, 7-bromodecahydro-4,8,8-trimethyl-9-methylene- (8CI,9CI) structure

1,4-Methanoazulene, 7-bromodecahydro-4,8,8-trimethyl-9-methylene- (8CI,9CI)

Iupac Name:4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CAS No.:3543-75-7
Molecular Weight:394.72
1. Names and Identifiers
1.1 Name
1,4-Methanoazulene, 7-bromodecahydro-4,8,8-trimethyl-9-methylene- (8CI,9CI)
1.2 CAS No.
3543-75-7
1.3 CID
77082
1.4 Molecular Formula
C23H24O10 (isomer)
1.5 Inchi
InChI=1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H
1.6 InChkey
ZHSKUOZOLHMKEA-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
1.8 Isomers Smiles
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
2. Properties
3.1 Melting point
149-151°C
3.1 Precise Quality
393.07800
3.1 PSA
58.36000
3.1 logP
4.06660
3. Safety and Handling
4.1 Risk Statements
60-61-22-40
4.1 Safety Statements
36-37
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
UN 2811 6.1 / PGIII
4.1 WGK Germany
3
4.1 RTECS
DE1590000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

Response

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

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

P330 Rinse mouth.

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

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:394.72g/mol
  • Molecular Formula:C23H24O10
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:393.077760
  • Monoisotopic Mass:393.077760
  • Complexity:380
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.4
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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