![CAS 1007875-95-7 3,4-Dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1007875-95-7.gif)
CAS RN: 1007875-95-7
3,4-Dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251117 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1007875-95-7
- Purity/Analytical Methods: >99.0%
1007875-95-7 / 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid | DTXSID70695260 | RefChem:91082
Basic Information
CAS
1007875-95-7
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
SMILES
C1COC2=C(C=CC=C2N1)C(=O)O
InChI
InChI=1S/C9H9NO3/c11-9(12)6-2-1-3-7-8(6)13-5-4-10-7/h1-3,10H,4-5H2,(H,11,12)
InChIKey
NIKDSBLTDYBAGO-UHFFFAOYSA-N
Synonyms
3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
DTXSID70695260
RefChem:91082
DTXCID60646009
867-732-8
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.39
TPSA
58.56
LogP / Solubility
WLOGP
1.19
MLOGP
1.04
XLogP3
1.2
Consensus LogP
1.14
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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