![CAS 1111237-76-3 5-BroMo-4-chloro-2-Methyl-7H-pyrrolo[2,3-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1111237-76-3.gif)
CAS RN: 1111237-76-3
5-BroMo-4-chloro-2-Methyl-7H-pyrrolo[2,3-d]pyriMidine
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-011993
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1111237-76-3 / 5-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
5-Bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine | MFCD16249868 | SCHEMBL13215442
Basic Information
CAS
1111237-76-3
Multi CAS
Yes
Molecular Formula
C7H5BrClN3
Molecular Weight
246.490000
Exact Mass
244.935540
SMILES
CC1=NC2=C(C(=CN2)Br)C(=N1)Cl
InChI
InChI=1S/C7H5BrClN3/c1-3-11-6(9)5-4(8)2-10-7(5)12-3/h2H,1H3,(H,10,11,12)
InChIKey
XGBXHIJPFPEGBV-UHFFFAOYSA-N
Synonyms
5-Bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
MFCD16249868
SCHEMBL13215442
DTXSID60732032
AKOS016002455
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.34
TPSA
41.57
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.58
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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]
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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