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CAS 63038-64-2 Cyclopropanamine, 2-phenyl-, (1R,2S)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) molecular structure lightbox
CAS RN: 63038-64-2

Cyclopropanamine, 2-phenyl-, (1R,2S)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250226 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS63038-64-2
  • Purity/Analytical Methods: >99.0%
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63038-64-2 / (2R,3R)-2,3-dihydroxybutanedioic acid;trans-(1R,2S)-2-phenylcyclopropan-1-amine

Standard CAS: 63038-64-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63038-64-2
Multi CAS
Yes
Molecular Formula
C13H17NO6
Molecular Weight
283.280000
Exact Mass
283.105587
InChI
InChI=1S/C9H11N.C4H6O6/c10-9-6-8(9)7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-5,8-9H,6,10H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-,9+;1-,2-/m01/s1
InChIKey
BMMYXZOHOQZKPZ-YFQRKTQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
5
Molar refractivity
69.06
TPSA
141.08

LogP / Solubility

WLOGP
-0.62
MLOGP
-0.54
XLogP3
-0.62
Consensus LogP
-0.59
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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