CAS RN: 179051-78-6
4-chloropyrimidine hydrochloride
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS179051-78-6
- Purity/Analytical Methods: >99.0%
179051-78-6 / 4-chloropyrimidine;hydrochloride
Basic Information
CAS
179051-78-6
Multi CAS
No
Molecular Formula
C4H4Cl2N2
Molecular Weight
150.990000
Exact Mass
149.975154
SMILES
C1=CN=CN=C1Cl.Cl
InChI
InChI=1S/C4H3ClN2.ClH/c5-4-1-2-6-3-7-4;/h1-3H;1H
InChIKey
HBZJVDNETONGIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.29
TPSA
25.78
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
1.55
Consensus LogP
1.49
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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