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Home> Encyclopedia >   /  Antineoplastic Agents  /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Organic Intermediate
1H-Benzimidazole-5-carboximidamide, 2-(3-ethoxy-2-hydroxyphenyl)- structure
1H-Benzimidazole-5-carboximidamide, 2-(3-ethoxy-2-hydroxyphenyl)- structure

1H-Benzimidazole-5-carboximidamide, 2-(3-ethoxy-2-hydroxyphenyl)-

Iupac Name:azane;cyclobutane-1,1-dicarboxylate;platinum(2+)
CAS No.:41575-94-4
Molecular Weight:371.256
1. Names and Identifiers
1.1 Name
1H-Benzimidazole-5-carboximidamide, 2-(3-ethoxy-2-hydroxyphenyl)-
1.2 CAS No.
41575-94-4
1.3 CID
10339178
1.4 Molecular Formula
C15H21NO3 (isomer)
1.5 Inchi
InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2
1.6 InChkey
OLESAACUTLOWQZ-UHFFFAOYSA-L
1.7 Canonical Smiles
C1CC(C1)(C(=O)[O-])C(=O)[O-].N.N.[Pt+2]
1.8 Isomers Smiles
C1CC(C1)(C(=O)[O-])C(=O)[O-].N.N.[Pt+2]
2. 3D Conformer
3. Properties
3.1 Melting Point
228-230oC
4. Safety and Handling
4.1 Risk Statements
R46;R61;R20/21;R42/43
4.2 Safety Statements
S53;S22;S26;S36/37/39;S45
4.3 Hazard Note
H302 + H312 + H332; H317; H334; H340; H360
4.4 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

Germ cell mutagenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H340 May cause genetic defects

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.

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

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

P201 Obtain special instructions before use.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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

6. Computational chemical data
  • Molecular Weight:371.256g/mol
  • Molecular Formula:C15H21NO3
  • Compound Is Canonicalized:True
  • Exact Mass:371.044
  • Monoisotopic Mass:371.044
  • Complexity:153
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:82.3A^2
  • Heavy Atom Count:13
  • 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:4
  • CACTVS Substructure Key Fingerprint: AAADccBjOAAAAAAAAAAABAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAGgAQAAAADgCAgAAACAAAAAAI AACQCAAAAAAAAAAAAAEAAAAAABYIAAAAAAAFIAAAAACIAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • What is Carboplatin? Jul 02 2020
    Carboplatin is a second-generation platinum compound analog with established activity against a broad spectrum of solid tumors including brain tumors, neuroblastoma, rhabdomyosarcoma, and germ cell tumors. It is commonly used for pediatric cancer and approximately one-third of children with solid t...
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