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CAS 41103-17-7 Ethyl 4-chloropyrimidine-5-carboxylate molecular structure lightbox
CAS RN: 41103-17-7

Ethyl 4-chloropyrimidine-5-carboxylate

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Batchno.20250403 1g In stock Shanghai Inquiry
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41103-17-7 / ethyl 4-chloropyrimidine-5-carboxylate

Ethyl 4-chloropyrimidine-5-carboxylate | DTXSID20506817 | RefChem:343924

Standard CAS: 41103-17-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
41103-17-7
Multi CAS
Yes
Molecular Formula
C7H7CLN2O2
Molecular Weight
186.590000
Exact Mass
186.019605
SMILES
CCOC(=O)C1=CN=CN=C1Cl
InChI
InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-9-4-10-6(5)8/h3-4H,2H2,1H3
InChIKey
AZJAMMCCAZZXIK-UHFFFAOYSA-N
Synonyms
Ethyl 4-chloropyrimidine-5-carboxylate DTXSID20506817 RefChem:343924 DTXCID50457626 870-684-0

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
43
TPSA
52.08

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-2.93

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 (click each P-code to see the statement)

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