CAS RN: 1100598-50-2
5-broMo-2-(3-(chloroMethyl)phenyl)pyriMidine
- Product code: SSC-011312
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 | Shenzhen | Inquiry |
1100598-50-2 / 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine
5-Bromo-2-(3-(chloromethyl)phenyl)pyrimidine | 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine | MFCD20527211
Basic Information
CAS
1100598-50-2
Multi CAS
No
Molecular Formula
C11H8BrClN2
Molecular Weight
283.550000
Exact Mass
281.955940
SMILES
C1=CC(=CC(=C1)C2=NC=C(C=N2)Br)CCl
InChI
InChI=1S/C11H8BrClN2/c12-10-6-14-11(15-7-10)9-3-1-2-8(4-9)5-13/h1-4,6-7H,5H2
InChIKey
KHSZEUJOVUJWKR-UHFFFAOYSA-N
Synonyms
5-Bromo-2-(3-(chloromethyl)phenyl)pyrimidine
5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine
MFCD20527211
5-bromo-2-(3-chloromethyl-phenyl)-pyrimidine
SCHEMBL1295919
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
64.73
TPSA
25.78
LogP / Solubility
WLOGP
3.64
MLOGP
3.22
XLogP3
2.9
Consensus LogP
3.25
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly 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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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