CAS RN: 1202478-48-5
(S)-Cyclopropyl(4-fluorophenyl)MethanaMine hydrochloride
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1202478-48-5
- Purity/Analytical Methods: >99.0%
1202478-48-5 / (S)-cyclopropyl-(4-fluorophenyl)methanamine;hydrochloride
Cyclopropyl(4-fluorophenyl)methanamine hydrochloride | (1R)CYCLOPROPYL(4-FLUOROPHENYL)METHYLAMINE | MFCD29038737
Basic Information
CAS
1202478-48-5
Multi CAS
Yes
Molecular Formula
C10H13ClFN
Molecular Weight
201.670000
Exact Mass
201.072055
SMILES
C1CC1[C@@H](C2=CC=C(C=C2)F)N.Cl
InChI
InChI=1S/C10H12FN.ClH/c11-9-5-3-8(4-6-9)10(12)7-1-2-7;/h3-7,10H,1-2,12H2;1H/t10-;/m0./s1
InChIKey
JEDQGNZWUCZQQJ-PPHPATTJSA-N
Synonyms
Cyclopropyl(4-fluorophenyl)methanamine hydrochloride
(1R)CYCLOPROPYL(4-FLUOROPHENYL)METHYLAMINE
MFCD29038737
cyclopropyl-(4-fluorophenyl)methanamine;hydrochloride
XMD05294
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.3
TPSA
26.02
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.66
Consensus LogP
2.55
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.06
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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