CAS RN: 23239-51-2
Ritodrine Hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTR0114
- Purity/Analytical Methods: >98.0%(HPLC)(N)
23239-51-2 / 4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol;hydrochloride
Basic Information
CAS
23239-51-2
Multi CAS
No
Molecular Formula
C17H22ClNO3
Molecular Weight
323.800000
Exact Mass
323.128821
SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl
InChI
InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m0./s1
InChIKey
IDLSITKDRVDKRV-XHXSRVRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
89.59
TPSA
72.72
LogP / Solubility
WLOGP
2.77
MLOGP
2.46
XLogP3
2.77
Consensus LogP
2.67
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
