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CAS 1257855-12-1 Methyl 2-amino-3-bromoisonicotinate molecular structure lightbox
CAS RN: 1257855-12-1

Methyl 2-amino-3-bromoisonicotinate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251214 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINM888046
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1257855-12-1 / methyl 2-amino-3-bromopyridine-4-carboxylate

Standard CAS: 1257855-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257855-12-1
Multi CAS
No
Molecular Formula
C7H7BrN2O2
Molecular Weight
231.050000
Exact Mass
229.969090
SMILES
COC(=O)C1=C(C(=NC=C1)N)Br
InChI
InChI=1S/C7H7BrN2O2/c1-12-7(11)4-2-3-10-6(9)5(4)8/h2-3H,1H3,(H2,9,10)
InChIKey
UWWUVMYUFKTADH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.69
TPSA
65.21

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
1
Consensus LogP
1.09
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.27

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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