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 |
1069114-80-2 / 2-(2-bromo-4-methylphenyl)acetonitrile
2-(2-bromo-4-methylphenyl)acetonitrile | MFCD18392226 | 2-Bromo-4-methylphenylacetonitrile
Basic Information
CAS
1069114-80-2
Multi CAS
No
Molecular Formula
C9H8BrN
Molecular Weight
210.070000
Exact Mass
208.984010
SMILES
CC1=CC(=C(C=C1)CC#N)Br
InChI
InChI=1S/C9H8BrN/c1-7-2-3-8(4-5-11)9(10)6-7/h2-3,6H,4H2,1H3
InChIKey
QVPPXJQQEUZIHP-UHFFFAOYSA-N
Synonyms
2-(2-bromo-4-methylphenyl)acetonitrile
MFCD18392226
2-Bromo-4-methylphenylacetonitrile
SCHEMBL25275619
AKOS023061095
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.2
TPSA
23.79
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.6
Consensus LogP
2.64
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
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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