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CAS 1245643-21-3 7-bromo-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one molecular structure lightbox
CAS RN: 1245643-21-3

7-bromo-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250808 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1245643-21-3
  • Purity/Analytical Methods: >99.0%
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1245643-21-3 / 7-bromo-4,4-dimethyl-1H-3,1-benzoxazin-2-one

Standard CAS: 1245643-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245643-21-3
Multi CAS
No
Molecular Formula
C10H10BrNO2
Molecular Weight
256.100000
Exact Mass
254.989490
SMILES
CC1(C2=C(C=C(C=C2)Br)NC(=O)O1)C
InChI
InChI=1S/C10H10BrNO2/c1-10(2)7-4-3-6(11)5-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)
InChIKey
STVSVQWHHDPUEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.27
TPSA
38.33

LogP / Solubility

WLOGP
3.25
MLOGP
2.86
XLogP3
2.4
Consensus LogP
2.84
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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