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 |
1416439-82-1 / (6,6-dimethylmorpholin-2-yl)methanol;hydrochloride
Basic Information
CAS
1416439-82-1
Multi CAS
No
Molecular Formula
C7H16ClNO2
Molecular Weight
181.660000
Exact Mass
181.086956
SMILES
CC1(CNCC(O1)CO)C.Cl
InChI
InChI=1S/C7H15NO2.ClH/c1-7(2)5-8-3-6(4-9)10-7;/h6,8-9H,3-5H2,1-2H3;1H
InChIKey
JIPQEJGQWAORNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.16
TPSA
41.49
LogP / Solubility
WLOGP
0.17
MLOGP
0.15
XLogP3
0.17
Consensus LogP
0.16
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
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)
-3.71
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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