CAS RN: 1056901-62-2
AT-13148
Product Availability
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8 package records4 with current stock4 grade groups
- Product code: starshine_CAS1056901-62-2
- Purity/Analytical Methods: >99.0%
1056901-62-2 / (1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol | 2-amino-1-(4-chloro-phenyl)-1-[4-(1h-pyrazol-4-yl)-phenyl]-ethanol | Benzenemethanol, alpha-(aminomethyl)-alpha-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)-
Basic Information
CAS
1056901-62-2
Multi CAS
Yes
Molecular Formula
C17H16ClN3O
Molecular Weight
313.800000
Exact Mass
313.098190
SMILES
C1=CC(=CC=C1C2=CNN=C2)[C@@](CN)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
InChIKey
IIRWNGPLJQXWFJ-KRWDZBQOSA-N
Synonyms
2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
2-amino-1-(4-chloro-phenyl)-1-[4-(1h-pyrazol-4-yl)-phenyl]-ethanol
Benzenemethanol, alpha-(aminomethyl)-alpha-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)-
SCHEMBL851075
CHEMBL3922916
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
87.53
TPSA
74.93
LogP / Solubility
WLOGP
2.92
MLOGP
2.59
XLogP3
2.2
Consensus LogP
2.57
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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