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CAS 1022-45-3 2-PHENYL-4-[3H]QUINAZOLINONE molecular structure lightbox
CAS RN: 1022-45-3

2-PHENYL-4-[3H]QUINAZOLINONE

  • Product code: SSC-003477
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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: ＞97%
  • 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 1022-45-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1022-45-3 / 2-phenyl-3H-quinazolin-4-one

2-Phenyl-4(3H)-quinazolinone | RefChem:478066 | 109-139-2

Standard CAS: 1022-45-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1022-45-3
Multi CAS
Yes
Molecular Formula
C14H10N2O
Molecular Weight
222.240000
Exact Mass
222.079313
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
InChIKey
VDULOAUXSMYUMG-UHFFFAOYSA-N
Synonyms
2-Phenyl-4(3H)-quinazolinone RefChem:478066 109-139-2 2-phenylquinazolin-4-ol 2-phenylquinazolin-4(3H)-one

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.8
TPSA
45.75

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.4
Consensus LogP
2.42
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.24

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

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