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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
58960-12-6 / 2,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
Basic Information
CAS
58960-12-6
Multi CAS
No
Molecular Formula
C10H13NO
Molecular Weight
163.220000
Exact Mass
163.099714
InChI
InChI=1S/C10H13NO/c1-7-3-4-9-10(5-7)12-8(2)6-11-9/h3-5,8,11H,6H2,1-2H3
InChIKey
XMQVNUTYQGTWSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.76
TPSA
21.26
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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BOC-TYR(3,5-BR2)-OH
- CAS RN: 58960-71-7
- Product Code: starshine_CAS58960-71-7
- Purity/Analytical method: >99.0%
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