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CAS 1956310-17-0 2H-1,4-Benzoxazine, 6-chloro-3,4-dihydro-, hydrochloride (1:1) molecular structure lightbox
CAS RN: 1956310-17-0

2H-1,4-Benzoxazine, 6-chloro-3,4-dihydro-, hydrochloride (1:1)

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4 package records0 with current stock1 grade group
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Batchno.20250629 100mg Out of stock Inquiry
Batchno.20260304 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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Batchno.20260129 250mg Out of stock Inquiry
  • Product code: starshine_CAS1956310-17-0
  • Purity/Analytical Methods: >99.0%
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1956310-17-0 / 6-chloro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride

Standard CAS: 1956310-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956310-17-0
Multi CAS
No
Molecular Formula
C8H9Cl2NO
Molecular Weight
206.070000
Exact Mass
205.006119
SMILES
C1COC2=C(N1)C=C(C=C2)Cl.Cl
InChI
InChI=1S/C8H8ClNO.ClH/c9-6-1-2-8-7(5-6)10-3-4-11-8;/h1-2,5,10H,3-4H2;1H
InChIKey
JUYFTHSMONRLTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.68
TPSA
21.26

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.57
Consensus LogP
2.47
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.16

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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