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CAS 105679-37-6 6,8-Dichloro-3,4-dihydro-2H-benzo[1,4]oxazine molecular structure lightbox
CAS RN: 105679-37-6

6,8-Dichloro-3,4-dihydro-2H-benzo[1,4]oxazine

  • Product code: SSC-007400
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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 105679-37-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

105679-37-6 / 6,8-dichloro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

6,8-dichloro-3,4-dihydro-2H-1,4-benzoxazine | MFCD08544346 | 6,8-Dichloro-3,4-dihydro-2H-benzo[b][1,4]oxazine

Standard CAS: 105679-37-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105679-37-6
Multi CAS
Yes
Molecular Formula
C8H8Cl3NO
Molecular Weight
240.500000
Exact Mass
238.967147
SMILES
C1COC2=C(N1)C=C(C=C2Cl)Cl.Cl
InChI
InChI=1S/C8H7Cl2NO.ClH/c9-5-3-6(10)8-7(4-5)11-1-2-12-8;/h3-4,11H,1-2H2;1H
InChIKey
HIZCFUQIQNNBIV-UHFFFAOYSA-N
Synonyms
6,8-dichloro-3,4-dihydro-2H-1,4-benzoxazine MFCD08544346 6,8-Dichloro-3,4-dihydro-2H-benzo[b][1,4]oxazine AC8891 AKOS017558854

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.69
TPSA
21.26

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.22
Consensus LogP
3.09
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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