![CAS 99199-91-4 (+-)-(R*,S*)-6-fluoro-3,4-dihydro-alpha-[[(phenylmethyl)amino]methyl]-2H-1-benzopyran-2-methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/99199-91-4.gif)
CAS RN: 99199-91-4
(+-)-(R*,S*)-6-fluoro-3,4-dihydro-alpha-[[(phenylmethyl)amino]methyl]-2H-1-benzopyran-2-methanol
- Product code: SSC-213044
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 | Beijing | Inquiry |
99199-91-4 / 2-(benzylamino)-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol
Basic Information
CAS
99199-91-4
Multi CAS
No
Molecular Formula
C18FH20NO2
Molecular Weight
301.400000
Exact Mass
301.147807
InChI
InChI=1S/C18H20FNO2/c19-15-7-9-17-14(10-15)6-8-18(22-17)16(21)12-20-11-13-4-2-1-3-5-13/h1-5,7,9-10,16,18,20-21H,6,8,11-12H2
InChIKey
UWHPUMRASBVSQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
83.29
TPSA
41.49
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
2.9
Consensus LogP
2.64
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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