CAS RN: 1212831-96-3
(1R)CYCLOPROPYL(4-METHOXYPHENYL)METHYLAMINE-HCl
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1212831-96-3
- Purity/Analytical Methods: >99.0%
1212831-96-3 / (R)-cyclopropyl-(4-methoxyphenyl)methanamine;hydrochloride
1-Cyclopropyl-1-(4-Methoxyphenyl)Methanamine Hydrochloride | RefChem:431839 | 863-596-9
Basic Information
CAS
1212831-96-3
Multi CAS
Yes
Molecular Formula
C11H16ClNO
Molecular Weight
213.700000
Exact Mass
213.092042
SMILES
COC1=CC=C(C=C1)[C@@H](C2CC2)N.Cl
InChI
InChI=1S/C11H15NO.ClH/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8;/h4-8,11H,2-3,12H2,1H3;1H/t11-;/m1./s1
InChIKey
WNXIXBPARKOHLB-RFVHGSKJSA-N
Synonyms
1-Cyclopropyl-1-(4-Methoxyphenyl)Methanamine Hydrochloride
RefChem:431839
863-596-9
Cyclopropyl(4-methoxyphenyl)methanamine hydrochloride
CYCLOPROPYL(4-METHOXYPHENYL)METHYLAMINE-HCl
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.89
TPSA
35.25
LogP / Solubility
WLOGP
2.53
MLOGP
2.23
XLogP3
2.53
Consensus LogP
2.43
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.23
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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