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3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-mercaptoquinazolin-4(3H)-one structure
3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-mercaptoquinazolin-4(3H)-one structure

3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-mercaptoquinazolin-4(3H)-one

Iupac Name:(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CAS No.:94-62-2
Molecular Weight:285.33766
1. Names and Identifiers
1.1 Name
3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-mercaptoquinazolin-4(3H)-one
1.2 Synonyms

4(1H)-Quinazolinone, 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2,3-dihydro-2-thioxo-

1.3 CAS No.
94-62-2
1.4 CID
638024
1.5 Molecular Formula
C12H17NOS (isomer)
1.6 Inchi
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
1.7 InChkey
MXXWOMGUGJBKIW-YPCIICBESA-N
1.8 Canonical Smiles
C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
1.9 Isomers Smiles
C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3
2. Properties
3.1 Melting point
131-135?°C(lit.)
3.1 Boiling point
353.1±52.0 °C at 760 mmHg
3.1 Refractive index
1.6846 (20 C)
3.1 Precise Quality
285.13600
3.1 PSA
38.77000
3.1 logP
2.93510
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R21/22
4.1 Safety Statements
36/37
4.1 Hazard Declaration
H302
4.1 RIDADR
UN 3077 9 / PGIII
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
TN2321500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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:285.33766g/mol
  • Molecular Formula:C12H17NOS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:285.13649347
  • Monoisotopic Mass:285.13649347
  • Complexity:412
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.8
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • I'm extracting piperine for use with curcuminoid supplements using a soxhlet apparatus and 91% isopropyl alcohol. My first extraction is right about done but I still need to do two more because of the limited size of my soxhlet. My question is, instead of distilling off and reusing the distilled IP...
  • Piperine was chemically characterized by reaction with acids. This was done by dropping concentrated H N O X 3 , " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" H N O X 3 , H N O X 3 , H C l , " style="position: relative;" tabindex="0" id="MathJax-Element-3-F...
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