CAS RN: 80-49-9
Homatropine Methyl Bromide
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTH0448
80-49-9 / (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate bromide
Basic Information
CAS
80-49-9
Multi CAS
Yes
Molecular Formula
BC17H24O3Rn
Molecular Weight
370.300000
Exact Mass
369.093960
InChI
InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKey
FUFVKLQESJNNAN-UHFFFAOYSA-M
Physical Properties
Melting Point
191-192 °C
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.43
TPSA
46.53
LogP / Solubility
WLOGP
-0.96
MLOGP
-0.83
XLogP3
-0.96
Consensus LogP
-0.92
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
Customers Also Viewed
-
Atropine Sulfate Monohydrate
- CAS RN: 5908-99-6
- Product Code: ICTA0550
- Purity/Analytical method: >99.0%(T)
-
Tenuifolin
- CAS RN: 20183-47-5
- Product Code: ICTT3736
- Purity/Analytical method: >95.0%(HPLC)
-
-
-
-
