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Home> Encyclopedia >   /  Alcohol & Hydroxybenzene & Ether  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Others  /  Basic Organic Chemicals
3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1R,6S)- structure
3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1R,6S)- structure

3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1R,6S)-

Iupac Name:2,2-dimethylpropane-1,3-diol
CAS No.:126-30-7
Molecular Weight:104.15
1. Names and Identifiers
1.1 Name
3,9-Diazabicyclo[4.2.1]nonane, 9-(5-methoxy-3-pyridinyl)-, (1R,6S)-
1.2 CAS No.
126-30-7
1.3 CID
31344
1.4 Molecular Formula
C12H16CLN3 (isomer)
1.5 Inchi
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
1.6 InChkey
SLCVBVWXLSEKPL-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(CO)CO
1.8 Isomers Smiles
CC(C)(CO)CO
2. 3D Conformer
3. Properties
3.1 Melting Point
126-128 °C
3.2 Vapour
<0.8 mm Hg ( 20 °C)
3.3 Refractive Index
1.4406 (estimate)
4. Safety and Handling
4.1 Risk Statements
36/37/38-36-41
4.2 Safety Statements
26-36-39
4.3 Transport
25kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:104.15g/mol
  • Molecular Formula:C12H16CLN3
  • Compound Is Canonicalized:True
  • Exact Mass:104.084
  • Monoisotopic Mass:104.084
  • Complexity:44
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5A^2
  • Heavy Atom Count:7
  • 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: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • Chemical Structure The chemical formula for Neopentyl glycol (NPG) is C5H12O2, and it is a propane-1,3-diol carrying two methyl groups at position 2. The crystalline substance (figure 1) is synthesized industrially by the aldol reaction of formaldehyde and isobutyraldehyde, which creates the interm...
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