CAS RN: 21912-49-2
BROMBUTEROL HYDROCHLORIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS21912-49-2
- Purity/Analytical Methods: >99.0%
21912-49-2 / 1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol;hydrochloride
Basic Information
CAS
21912-49-2
Multi CAS
No
Molecular Formula
C12H19Br2ClN2O
Molecular Weight
402.550000
Exact Mass
401.953220
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Br)O.Cl
InChI
InChI=1S/C12H18Br2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
InChIKey
XGPFKIAOVSGRSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
86.22
TPSA
58.28
LogP / Solubility
WLOGP
3.64
MLOGP
3.22
XLogP3
3.64
Consensus LogP
3.5
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
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
2
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