CAS RN: 1542711-49-8
METHYL 4-AMINO-5,6-DIHYDRO-2H-PYRAN-3-CARBOXYLATE
- Product code: SSC-063653
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 |
1542711-49-8 / methyl 4-amino-3,6-dihydro-2H-pyran-5-carboxylate
Basic Information
CAS
1542711-49-8
Multi CAS
No
Molecular Formula
C7H11NO3
Molecular Weight
157.170000
Exact Mass
157.073893
SMILES
COC(=O)C1=C(CCOC1)N
InChI
InChI=1S/C7H11NO3/c1-10-7(9)5-4-11-3-2-6(5)8/h2-4,8H2,1H3
InChIKey
DHIOVWIAHCYKDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.67
TPSA
61.55
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.19
XLogP3
-0.1
Consensus LogP
-0.17
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.63
Class (SILICOS-IT)
Very 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)
-3.83
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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