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CAS 1042972-65-5 2H-3,1-BENZOXAZIN-2-ONE, 7-AMINO-1,4-DIHYDRO molecular structure lightbox
CAS RN: 1042972-65-5

2H-3,1-BENZOXAZIN-2-ONE, 7-AMINO-1,4-DIHYDRO

  • Product code: SSC-006055
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1042972-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Hong Kong Inquiry
5g >95% 2 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Shanghai Inquiry

1042972-65-5 / 7-amino-1,4-dihydro-3,1-benzoxazin-2-one

7-AMINO-1H-BENZO[d][1,3]OXAZIN-2(4H)-ONE | MFCD20703086 | 7-amino-1,4-dihydro-3,1-benzoxazin-2-one

Standard CAS: 1042972-65-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1042972-65-5
Multi CAS
No
Molecular Formula
C8H8N2O2
Molecular Weight
164.160000
Exact Mass
164.058578
SMILES
C1C2=C(C=C(C=C2)N)NC(=O)O1
InChI
InChI=1S/C8H8N2O2/c9-6-2-1-5-4-12-8(11)10-7(5)3-6/h1-3H,4,9H2,(H,10,11)
InChIKey
CZLCXZFEQSFCET-UHFFFAOYSA-N
Synonyms
7-AMINO-1H-BENZO[d][1,3]OXAZIN-2(4H)-ONE MFCD20703086 7-amino-1,4-dihydro-3,1-benzoxazin-2-one 7-amino-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one SCHEMBL3586627

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.66
TPSA
64.35

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
0.4
Consensus LogP
0.97
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-2.78

Drug-likeness / Medicinal Chemistry

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

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