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CAS 499770-73-9 4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBONYL CHLORIDE molecular structure lightbox
CAS RN: 499770-73-9

4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE-7-CARBONYL CHLORIDE

  • Product code: SSC-156220
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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: ≥95%
  • 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 499770-73-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

499770-73-9 / 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl chloride

Standard CAS: 499770-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
499770-73-9
Multi CAS
No
Molecular Formula
C10H10CLNO2
Molecular Weight
211.640000
Exact Mass
211.040006
InChI
InChI=1S/C10H10ClNO2/c1-12-4-5-14-9-6-7(10(11)13)2-3-8(9)12/h2-3,6H,4-5H2,1H3
InChIKey
PXEFRDHZTILJRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55.39
TPSA
29.54

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2.3
Consensus LogP
1.95
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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