CAS RN: 1177558-50-7
3-(aminomethyl)-5-bromobenzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260401 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1177558-50-7
- Purity/Analytical Methods: >99.0%
1177558-50-7 / 3-(aminomethyl)-5-bromobenzonitrile
3-(AMINOMETHYL)-5-BROMOBENZONITRILE | 3-Bromo-5-cyanobenzylamine | Benzonitrile, 3-(aminomethyl)-5-bromo-
Basic Information
CAS
1177558-50-7
Multi CAS
No
Molecular Formula
C8H7BrN2
Molecular Weight
211.060000
Exact Mass
209.979260
SMILES
C1=C(C=C(C=C1C#N)Br)CN
InChI
InChI=1S/C8H7BrN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H,4,10H2
InChIKey
OCPATBUYJSSEMJ-UHFFFAOYSA-N
Synonyms
3-(AMINOMETHYL)-5-BROMOBENZONITRILE
3-Bromo-5-cyanobenzylamine
Benzonitrile, 3-(aminomethyl)-5-bromo-
MFCD18204810
SCHEMBL1363861
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.75
TPSA
49.81
LogP / Solubility
WLOGP
1.78
MLOGP
1.57
XLogP3
1.2
Consensus LogP
1.52
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-2.74
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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