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Home> Hot Product Listed M   > MLS000591706
99011-02-6 structure

MLS000591706

Iupac Name:1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CAS No.:99011-02-6
Molecular Weight:240.3
Molecular Formula:C14H13NO3S (isomer)
Names and Identifiers
Synonyms

2-methyl-benzoic acid n'-[2-(5-methyl-4-phenyl-4h-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide 2-methyl-n'-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide 2-methyl-n'-{[(5-methyl-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzohydrazide 2-methyl-n'-{2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzohydrazide AC1MQT0N AKOS005474472 BG01364272 CHEBI:109499 CHEMBL1453417 HMS2619P17 MCULE-3781347423 MOLPORT-002-590-374 smr000218728 STK546180 STOCK3S-73132 ZINC4615117

Inchi
InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
InChkey
DOUYETYNHWVLEO-UHFFFAOYSA-N
Canonical Smiles
CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N
Isomers Smiles
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCCC(=O)OC)OC3=CC=CC=
C3)N=[N+]=[N-]
Properties
Melting Point
292-294°C
Refractive Index
1.681
Safety and Handling
Risk Statements
25-36/37/38
Safety Statements
26-45-36/37/39-27
Transport
UN 2811 6.1/PG 3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 99011-02-6 EC: MLS000591706 ·ECHA C&L Inventory for CAS: CAS: 99011-02-6 EC: MLS000591706
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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/...

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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.

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

Computational chemical data
  • Molecular Weight:240.3g/mol
  • Molecular Formula:C14H13NO3S
  • Compound Is Canonicalized:True
  • Exact Mass:240.137
  • Monoisotopic Mass:240.137
  • Complexity:294
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:56.7A^2
  • Heavy Atom Count:18
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADceBzgAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFix/gAAHAAQAAAADQjBHgQ38PdMEACg AyZjZACCgC0xEqAJ2CA4dJiIaOLA2dGUJAhogALIyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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