CAS RN: 1083181-36-5
4-BroMo-2-cyanoMethylbenzoic acid Methyl ester
- Product code: SSC-009683
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g, 100g
- Available purity: >97%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 5 In Stock | Shanghai | Inquiry |
| 25g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 100g | >97% | 5 In Stock | Shanghai | Inquiry |
1083181-36-5 / methyl 4-bromo-2-(cyanomethyl)benzoate
methyl 4-bromo-2-(cyanomethyl)benzoate | 4-Bromo-2-cyanomethylbenzoic acid methyl ester | MFCD11559034
Basic Information
CAS
1083181-36-5
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
COC(=O)C1=C(C=C(C=C1)Br)CC#N
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)9-3-2-8(11)6-7(9)4-5-12/h2-3,6H,4H2,1H3
InChIKey
OXXCXDQCAGYFQM-UHFFFAOYSA-N
Synonyms
methyl 4-bromo-2-(cyanomethyl)benzoate
4-Bromo-2-cyanomethylbenzoic acid methyl ester
MFCD11559034
methyl 4-bromo-2-cyanomethylbenzoate
SCHEMBL24456980
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.8
TPSA
50.09
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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