CAS RN: 16019-33-3
5-ACETALDEHYDEYL-4,6-DICHLOROPYRIMIDINE
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS16019-33-3
- Purity/Analytical Methods: >99.0%
16019-33-3 / 2-(4,6-dichloropyrimidin-5-yl)acetaldehyde
Basic Information
CAS
16019-33-3
Multi CAS
No
Molecular Formula
C6H4Cl2N2O
Molecular Weight
191.010000
Exact Mass
189.970068
SMILES
C1=NC(=C(C(=N1)Cl)CC=O)Cl
InChI
InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2
InChIKey
QEBITPOSBYZLCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.82
TPSA
42.85
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
![CAS 16019-34-4 7-BENZYL-4-CHLORO-7H-PYRROLO[2,3-D] PYRIMIDINE molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
7-BENZYL-4-CHLORO-7H-PYRROLO[2,3-D] PYRIMIDINE
- CAS RN: 16019-34-4
- Product Code: SSC-068179
-
-
-
-
-
![CAS 16019-34-4 7-BENZYL-4-CHLORO-7H-PYRROLO[2,3-D] PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16019-34-4.gif)
