CAS RN: 844470-80-0
(aS)-alpha-Cyclopropylbenzenemethanamine hydrochloride
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS844470-80-0
- Purity/Analytical Methods: >99.0%
844470-80-0 / (S)-cyclopropyl(phenyl)methanamine;hydrochloride
Basic Information
CAS
844470-80-0
Multi CAS
Yes
Molecular Formula
C10H14CLN
Molecular Weight
183.680000
Exact Mass
183.081477
InChI
InChI=1S/C10H13N.ClH/c11-10(9-6-7-9)8-4-2-1-3-5-8;/h1-5,9-10H,6-7,11H2;1H/t10-;/m1./s1
InChIKey
QTUNRTDRPMOQNG-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.34
TPSA
26.02
LogP / Solubility
WLOGP
2.52
MLOGP
2.21
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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