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CAS 15430-62-3 2-BROMO-2-CYANO-N,N-DIMETHYLACETAMIDE molecular structure lightbox
CAS RN: 15430-62-3

2-BROMO-2-CYANO-N,N-DIMETHYLACETAMIDE

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Batchno.20250722 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS15430-62-3
  • Purity/Analytical Methods: >99.0%
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15430-62-3 / 2-bromo-2-cyano-N,N-dimethylacetamide

Standard CAS: 15430-62-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15430-62-3
Multi CAS
No
Molecular Formula
C5H7BrN2O
Molecular Weight
191.030000
Exact Mass
189.974180
SMILES
CN(C)C(=O)C(C#N)Br
InChI
InChI=1S/C5H7BrN2O/c1-8(2)5(9)4(6)3-7/h4H,1-2H3
InChIKey
HLAJXHYCSPHGGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.02
TPSA
44.1

LogP / Solubility

WLOGP
0.36
MLOGP
0.32
XLogP3
0.5
Consensus LogP
0.39
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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