CAS RN: 1093966-37-0
Benzonitrile, 2-amino-5-bromo-3-methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250913 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1093966-37-0
- Purity/Analytical Methods: >99.0%
1093966-37-0 / 2-amino-5-bromo-3-methylbenzonitrile
2-amino-5-bromo-3-methylbenzonitrile | MFCD22024490 | SCHEMBL2656947
Basic Information
CAS
1093966-37-0
Multi CAS
No
Molecular Formula
C8H7BrN2
Molecular Weight
211.060000
Exact Mass
209.979260
SMILES
CC1=CC(=CC(=C1N)C#N)Br
InChI
InChI=1S/C8H7BrN2/c1-5-2-7(9)3-6(4-10)8(5)11/h2-3H,11H2,1H3
InChIKey
IIDGMDQWRBRUKM-UHFFFAOYSA-N
Synonyms
2-amino-5-bromo-3-methylbenzonitrile
MFCD22024490
SCHEMBL2656947
IIDGMDQWRBRUKM-UHFFFAOYSA-N
AKOS019067454
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.01
TPSA
49.81
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2.6
Consensus LogP
2.25
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.44
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P333+P317, P362+P364, P403+P233, P405, and P501
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![CAS 1093978-67-6 6-fluoro-3-(4-(3-Methoxy-4-(4-Methyl-1H-iMidazol-1-yl)phenyl)-1H-1,2,3-triazol-1-yl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1093978-67-6.gif)
