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CAS 1153831-60-7 3-(6-Bromo-4-oxoquinazolin-3(4H)-yl)-2-methylpropanoic acid molecular structure lightbox
CAS RN: 1153831-60-7

3-(6-Bromo-4-oxoquinazolin-3(4H)-yl)-2-methylpropanoic acid

  • Product code: SSC-015139
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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 1153831-60-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1153831-60-7 / 3-(6-bromo-4-oxoquinazolin-3-yl)-2-methylpropanoic acid

3-(6-Bromo-4-oxoquinazolin-3(4H)-yl)-2-methylpropanoic acid | MFCD12076067 | 3-[6-Bromo-4-oxoquinazolin-3(4H)-yl]-2-methylpropanoic Acid

Standard CAS: 1153831-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1153831-60-7
Multi CAS
No
Molecular Formula
C12H11BrN2O3
Molecular Weight
311.130000
Exact Mass
309.995300
SMILES
CC(CN1C=NC2=C(C1=O)C=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C12H11BrN2O3/c1-7(12(17)18)5-15-6-14-10-3-2-8(13)4-9(10)11(15)16/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKey
PFJGFDPBWGPVND-UHFFFAOYSA-N
Synonyms
3-(6-Bromo-4-oxoquinazolin-3(4H)-yl)-2-methylpropanoic acid MFCD12076067 3-[6-Bromo-4-oxoquinazolin-3(4H)-yl]-2-methylpropanoic Acid SCHEMBL22447410 3-(6-Bromo-4-oxoquinazolin-3(4H)-yl)-2-methylpropanoicacid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.5
TPSA
72.19

LogP / Solubility

WLOGP
1.88
MLOGP
1.67
XLogP3
1.6
Consensus LogP
1.72
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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