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CAS 1213693-68-5 (S)-Cyclopropyl(4-Methoxyphenyl)MethanaMine hydrochloride molecular structure lightbox
CAS RN: 1213693-68-5

(S)-Cyclopropyl(4-Methoxyphenyl)MethanaMine hydrochloride

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250715 1g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 100mg Out of stock Inquiry
  • Product code: starshine_CAS1213693-68-5
  • Purity/Analytical Methods: >99.0%
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1213693-68-5 / (S)-cyclopropyl-(4-methoxyphenyl)methanamine;hydrochloride

Standard CAS: 1213693-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213693-68-5
Multi CAS
No
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-;/m0./s1
InChIKey
WNXIXBPARKOHLB-MERQFXBCSA-N

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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