CAS RN: 1043491-54-8
RO-5203648
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1043491-54-8
- Purity/Analytical Methods: >99.0%
1043491-54-8 / (4S)-4-(3,4-dichlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
RO5203648 | (S)-4-(3,4-Dichlorophenyl)-4,5-dihydrooxazol-2-amine | RO5203648 hydrochloride
Basic Information
CAS
1043491-54-8
Multi CAS
Yes
Molecular Formula
C9H8Cl2N2O
Molecular Weight
231.080000
Exact Mass
230.001368
SMILES
C1[C@@H](N=C(O1)N)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C9H8Cl2N2O/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-3,8H,4H2,(H2,12,13)/t8-/m1/s1
InChIKey
HGGPGNSCBBAGJN-MRVPVSSYSA-N
Synonyms
RO5203648
(S)-4-(3,4-Dichlorophenyl)-4,5-dihydrooxazol-2-amine
RO5203648 hydrochloride
(4S)-4-(3,4-dichlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
RO5203648 HCl
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.78
TPSA
47.61
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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