[email protected]
CAS 706806-63-5 BOC-(S)-ALPHA-(4-METHYLBENZYL)-PROLINE molecular structure lightbox
CAS RN: 706806-63-5

BOC-(S)-ALPHA-(4-METHYLBENZYL)-PROLINE

Product Availability

Choose a grade to view its available package options.

3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 100mg In stock Inquiry
Batchno.20250330 250mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251003 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS706806-63-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

706806-63-5 / (2R)-2-[(4-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 706806-63-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
706806-63-5
Multi CAS
Yes
Molecular Formula
C18H25NO4
Molecular Weight
319.400000
Exact Mass
319.178358
InChI
InChI=1S/C18H25NO4/c1-13-6-8-14(9-7-13)12-18(15(20)21)10-5-11-19(18)16(22)23-17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,21)/t18-/m0/s1
InChIKey
RLTOVEWXHUWHJM-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.42
TPSA
66.84

LogP / Solubility

WLOGP
3.39
MLOGP
3
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us