CAS RN: 2703745-97-3
(R)-(5-BROMO-2-FLUOROPHENYL)(CYCLOPROPYL)METHANAMINE HYDROCHLORIDE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2703745-97-3
- Purity/Analytical Methods: >99.0%
2703745-97-3 / (R)-(5-bromo-2-fluorophenyl)-cyclopropylmethanamine;hydrochloride
Basic Information
CAS
2703745-97-3
Multi CAS
No
Molecular Formula
C10H12BrClFN
Molecular Weight
280.560000
Exact Mass
278.982570
SMILES
C1CC1[C@H](C2=C(C=CC(=C2)Br)F)N.Cl
InChI
InChI=1S/C10H11BrFN.ClH/c11-7-3-4-9(12)8(5-7)10(13)6-1-2-6;/h3-6,10H,1-2,13H2;1H/t10-;/m1./s1
InChIKey
TZLKSCCRAJDNRP-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61
TPSA
26.02
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
3.42
Consensus LogP
3.29
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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