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CAS 71695-21-1 Methyl 3-broMo-4-(diMethylaMino)benzoate molecular structure lightbox
CAS RN: 71695-21-1

Methyl 3-broMo-4-(diMethylaMino)benzoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250418 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS71695-21-1
  • Purity/Analytical Methods: >99.0%
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71695-21-1 / methyl 3-bromo-4-(dimethylamino)benzoate

Standard CAS: 71695-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71695-21-1
Multi CAS
No
Molecular Formula
BC10H12O2Rn
Molecular Weight
258.110000
Exact Mass
257.005140
InChI
InChI=1S/C10H12BrNO2/c1-12(2)9-5-4-7(6-8(9)11)10(13)14-3/h4-6H,1-3H3
InChIKey
OJJWGTLXWPPRHX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.81
TPSA
29.54

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

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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