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CAS 1058704-69-0 5-METHOXY-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE molecular structure lightbox
CAS RN: 1058704-69-0

5-METHOXY-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250131 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1058704-69-0
  • Purity/Analytical Methods: >99.0%
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1058704-69-0 / 5-methoxy-3,4-dihydro-2H-1,4-benzoxazine

5-Methoxy-3,4-dihydro-2H-benzo[b][1,4]oxazine | 5-METHOXY-3,4-DIHYDRO-2H-1,4-BENZOXAZINE | MFCD11878398

Standard CAS: 1058704-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1058704-69-0
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
COC1=CC=CC2=C1NCCO2
InChI
InChI=1S/C9H11NO2/c1-11-7-3-2-4-8-9(7)10-5-6-12-8/h2-4,10H,5-6H2,1H3
InChIKey
RSZIXPXUSSGYQG-UHFFFAOYSA-N
Synonyms
5-Methoxy-3,4-dihydro-2H-benzo[b][1,4]oxazine 5-METHOXY-3,4-DIHYDRO-2H-1,4-BENZOXAZINE MFCD11878398 SCHEMBL20206729 DTXSID40858683

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.98
TPSA
30.49

LogP / Solubility

WLOGP
1.5
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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