CAS RN: 120935-94-6
METHYL 4-BROMO-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE
- Product code: SSC-022244
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 |
120935-94-6 / methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate
methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate | MFCD00203873 | SCHEMBL6468905
Basic Information
CAS
120935-94-6
Multi CAS
No
Molecular Formula
C8H10BrNO2
Molecular Weight
232.070000
Exact Mass
230.989490
SMILES
CC1=C(C(=C(N1)C)Br)C(=O)OC
InChI
InChI=1S/C8H10BrNO2/c1-4-6(8(11)12-3)7(9)5(2)10-4/h10H,1-3H3
InChIKey
LGBDYFSMZPRVLL-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-2,5-dimethyl-1H-pyrrole-3-carboxylate
MFCD00203873
SCHEMBL6468905
DTXSID10384005
AKOS015908603
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.31
TPSA
42.09
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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