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2H-1-Benzopyran-3-carbonitrile, 2-imino- structure
2H-1-Benzopyran-3-carbonitrile, 2-imino- structure

2H-1-Benzopyran-3-carbonitrile, 2-imino-

Iupac Name:disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
CAS No.:150399-23-8
Molecular Weight:471.381
1. Names and Identifiers
1.1 Name
2H-1-Benzopyran-3-carbonitrile, 2-imino-
1.2 CAS No.
150399-23-8
1.3 CID
135413520
1.4 Molecular Formula
C12H10N2O2 (isomer)
1.5 Inchi
InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1
1.6 InChkey
NYDXNILOWQXUOF-GXKRWWSZSA-L
1.7 Canonical Smiles
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
1.8 Isomers Smiles
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
2. Properties
3.1 Melting point
255-265°C (dec.)
3.1 Vapour pressure
6X10-21 mm Hg at 25 deg C at 25 deg C /Estimated/
3.1 Precise Quality
471.11300
3.1 PSA
196.92000
3.1 logP
-1.03090
3. Safety and Handling
4.1 Risk Statements
R36/38;R60;R61;R68
4.1 Safety Statements
S36/37/39;S53
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Germ cell mutagenicity, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H341 Suspected of causing genetic defects

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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.

P201 Obtain special instructions before use.

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

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

Storage

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

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:471.381g/mol
  • Molecular Formula:C12H10N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:471.11307191
  • Monoisotopic Mass:471.11307191
  • Complexity:737
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:193
  • Heavy Atom Count:33
  • 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:3
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