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, 5g, 10g, 25g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
132-60-5 / 2-phenylquinoline-4-carboxylic acid
Basic Information
CAS
132-60-5
Multi CAS
No
Molecular Formula
C16H11NO2
Molecular Weight
249.260000
Exact Mass
249.078979
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O
InChI
InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
InChIKey
YTRMTPPVNRALON-UHFFFAOYSA-N
Physical Properties
Melting Point
218 °C
Appearance
NEEDLES FROM METHANOL OR DILUTED ALCOHOL
WHITE OR YELLOWISH CRYSTALS OR POWDER
SMALL, WHITE, NEEDLE-LIKE CRYSTALS
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.14
TPSA
50.19
LogP / Solubility
WLOGP
3.6
MLOGP
3.17
XLogP3
3.4
Consensus LogP
3.39
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly 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)
-1.68
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
