CAS RN: 18773-63-2
2′-HYDROXYMETHYL-BIPHENYL-2-CARBOXYLIC ACID
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS18773-63-2
- Purity/Analytical Methods: >99.0%
18773-63-2 / 2-[2-(hydroxymethyl)phenyl]benzoic acid
Basic Information
CAS
18773-63-2
Multi CAS
No
Molecular Formula
C14H12O3
Molecular Weight
228.240000
Exact Mass
228.078644
SMILES
C1=CC=C(C(=C1)CO)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H12O3/c15-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(16)17/h1-8,15H,9H2,(H,16,17)
InChIKey
SPNSKYPCPQHXRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.76
TPSA
57.53
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2
Consensus LogP
2.26
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.31
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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![CAS 18774-47-5 2-AMINOBENZO[B]THIOPHENE-3-CARBONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/18774-47-5.gif)
