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CAS 1016837-70-9 2-(2-bromophenoxy)-N,N-dimethylacetamide molecular structure lightbox
CAS RN: 1016837-70-9

2-(2-bromophenoxy)-N,N-dimethylacetamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260509 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1016837-70-9
  • Purity/Analytical Methods: >99.0%
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1016837-70-9 / 2-(2-bromophenoxy)-N,N-dimethylacetamide

2-(2-bromophenoxy)-N,N-dimethylacetamide | MFCD09944437 | RQB83770

Standard CAS: 1016837-70-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016837-70-9
Multi CAS
No
Molecular Formula
C10H12BrNO2
Molecular Weight
258.110000
Exact Mass
257.005140
SMILES
CN(C)C(=O)COC1=CC=CC=C1Br
InChI
InChI=1S/C10H12BrNO2/c1-12(2)10(13)7-14-9-6-4-3-5-8(9)11/h3-6H,7H2,1-2H3
InChIKey
LBHZSWSODYKZJU-UHFFFAOYSA-N
Synonyms
2-(2-bromophenoxy)-N,N-dimethylacetamide MFCD09944437 RQB83770 AKOS000191233 CS-0236883

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
58.33
TPSA
29.54

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.93

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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