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CAS 116986-08-4 Methyl 2-(broMoMethyl)nicotinate molecular structure lightbox
CAS RN: 116986-08-4

Methyl 2-(broMoMethyl)nicotinate

  • Product code: SSC-016805
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116986-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

116986-08-4 / methyl 2-(bromomethyl)pyridine-3-carboxylate

Methyl 2-(bromomethyl)nicotinate | METHYL 2-(BROMOMETHYL)PYRIDINE-3-CARBOXYLATE | MFCD17214947

Standard CAS: 116986-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116986-08-4
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
COC(=O)C1=C(N=CC=C1)CBr
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)6-3-2-4-10-7(6)5-9/h2-4H,5H2,1H3
InChIKey
RPWHKHJDHYAYKG-UHFFFAOYSA-N
Synonyms
Methyl 2-(bromomethyl)nicotinate METHYL 2-(BROMOMETHYL)PYRIDINE-3-CARBOXYLATE MFCD17214947 3-Pyridinecarboxylic acid, 2-(bromomethyl)-, methyl ester Methyl2-(bromomethyl)nicotinate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.21
TPSA
39.19

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.87

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

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