[email protected]
CAS 10177-13-6 METHYL 5-PHENYLNICOTINATE molecular structure lightbox
CAS RN: 10177-13-6

METHYL 5-PHENYLNICOTINATE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260113 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10177-13-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

10177-13-6 / methyl 5-phenylpyridine-3-carboxylate

methyl 5-phenylnicotinate | RefChem:817176 | 815-008-7

Standard CAS: 10177-13-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10177-13-6
Multi CAS
No
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
SMILES
COC(=O)C1=CN=CC(=C1)C2=CC=CC=C2
InChI
InChI=1S/C13H11NO2/c1-16-13(15)12-7-11(8-14-9-12)10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
CJXJQNNSSJBPBF-UHFFFAOYSA-N
Synonyms
methyl 5-phenylnicotinate RefChem:817176 815-008-7 methyl 5-phenylpyridine-3-carboxylate 3-Pyridinecarboxylic acid, 5-phenyl-, methyl ester

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.01
TPSA
39.19

LogP / Solubility

WLOGP
2.54
MLOGP
2.23
XLogP3
2.3
Consensus LogP
2.36
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us