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CAS 114897-85-7 (4-BENZYL-1-OXO-1H-PHTHALAZIN-2-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 114897-85-7

(4-BENZYL-1-OXO-1H-PHTHALAZIN-2-YL)-ACETIC ACID

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  • Product code: starshine_CAS114897-85-7
  • Purity/Analytical Methods: >99.0%
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114897-85-7 / 2-(4-benzyl-1-oxophthalazin-2-yl)acetic acid

(4-benzyl-1-oxophthalazin-2(1H)-yl)acetic acid | DTXSID70349433 | RefChem:208571

Standard CAS: 114897-85-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114897-85-7
Multi CAS
No
Molecular Formula
C17H14N2O3
Molecular Weight
294.300000
Exact Mass
294.100442
SMILES
C1=CC=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)CC(=O)O
InChI
InChI=1S/C17H14N2O3/c20-16(21)11-19-17(22)14-9-5-4-8-13(14)15(18-19)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,20,21)
InChIKey
QAGXMQKMEDEMJM-UHFFFAOYSA-N
Synonyms
(4-benzyl-1-oxophthalazin-2(1H)-yl)acetic acid DTXSID70349433 RefChem:208571 DTXCID10300503 2-(4-Benzyl-1-oxophthalazin-2(1H)-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.89
TPSA
72.19

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.4
Consensus LogP
2.1
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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

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