CAS RN: 1136962-00-9
Methyl 2,6-dichloro-5-iodo-4-pyrimidinecarboxylate
- Product code: SSC-013707
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1136962-00-9 / methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate
methyl 2,6-dichloro-5-iodo-4-pyrimidinecarboxylate | methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate | MFCD12922698
Basic Information
CAS
1136962-00-9
Multi CAS
No
Molecular Formula
C6H3Cl2IN2O2
Molecular Weight
332.910000
Exact Mass
331.861630
SMILES
COC(=O)C1=C(C(=NC(=N1)Cl)Cl)I
InChI
InChI=1S/C6H3Cl2IN2O2/c1-13-5(12)3-2(9)4(7)11-6(8)10-3/h1H3
InChIKey
KECMJPAEJITPMB-UHFFFAOYSA-N
Synonyms
methyl 2,6-dichloro-5-iodo-4-pyrimidinecarboxylate
methyl 2,6-dichloro-5-iodopyrimidine-4-carboxylate
MFCD12922698
methyl 2,6-dichloro-5-iodo-pyrimidine-4-carboxylate
C6H3Cl2IN2O2
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.11
TPSA
52.08
LogP / Solubility
WLOGP
2.17
MLOGP
1.93
XLogP3
3
Consensus LogP
2.37
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
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, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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