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Home> Encyclopedia >   /  Heterocyclic compounds  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Other Chemicals
T6833066 structure
T6833066 structure

T6833066

Iupac Name:1H-imidazole
CAS No.:288-32-4
Molecular Weight:68.079
1. Names and Identifiers
1.1 Name
T6833066
1.2 Synonyms

MCULE-1116210242 MOLPORT-009-587-288 n-[2-(dimethylamino)ethyl]-n-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridine-3-carboxamide Z993403048

1.3 CAS No.
288-32-4
1.4 CID
795
1.5 Molecular Formula
C19H27ClN2O3 (isomer)
1.6 Inchi
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
1.7 InChkey
RAXXELZNTBOGNW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CN=CN1
1.9 Isomers Smiles
C1=CN=CN1
2. Properties
3.1 Melting point
86-90℃
3.1 Refractive index
1.4801
3.1 Vapour pressure
0.024mmHg at 25°C
3.1 Precise Quality
68.03740
3.1 PSA
28.68000
3.1 logP
0.40970
3. Safety and Handling
4.1 Symbol
GHS05;GHS07;GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
R22;R34;R63
4.1 Safety Statements
S22;S26;S36/37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H302; H314; H360D
4.1 RIDADR
UN 1759
4.1 Caution Statement
P201-P260-P280-P303 + P361 + P353-P305 + P351 + P338-P308 + P313
4.1 WGK Germany
1
4.1 RTECS
NI3325000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1C

Serious eye damage, Category 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

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.

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

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

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

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:68.079g/mol
  • Molecular Formula:C19H27ClN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:68.037448136
  • Monoisotopic Mass:68.037448136
  • Complexity:28.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:28.7
  • Heavy Atom Count:5
  • 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
6. Question & Answer
  • Imidazole has become an important part of many pharmaceuticals. Synthetic imidazoles are present in many fungicides and antifungal, antiprotozoal, and antihypertensive medications. Imidazole is part of the theophylline molecule, found in tea leaves and coffee beans, that stimulates the central nerv...
  • Why does imidazole have pKa = 7.1 according to the Henderson-Hasselbalch equation? It doesn’t. Because … The Henderson-Hasselbalch equation doesn’t have anything to say about the pKa of an acid. The reported pKa of imidazole is about 14. You may be referring to the pKa of imidazolium ion, which ...
  • Why imidazole is more basic than pyridine despite the fact that the former have more electronegativity in the ring than the latter? I have recently come across a statement in my organic chemistry manual that imidazole is more basic than pyridine. And the reason was given that since electron density...
  • I presume the role is to soak up the HI that is formed. Why not other bases such as triethylamine? Is this because the quaternary ammonium salt could be formed? Would other non-nucleophilic or inorganic bases work (for instance, k2co3 or DBU)? http://www.commonorganicchemistry.com/Rxn_Pages/Alcohol...
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