[email protected]
CAS 1217637-01-8 (R)-TERT-BUTYL (1-HYDROXYPENT-4-YN-2-YL)CARBAMATE molecular structure lightbox
CAS RN: 1217637-01-8

(R)-TERT-BUTYL (1-HYDROXYPENT-4-YN-2-YL)CARBAMATE

Product Availability

Choose a grade to view its available package options.

5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250124 100mg In stock Shanghai Inquiry
Batchno.20251124 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20251229 1g In stock Shanghai Inquiry
Batchno.20250801 250mg In stock Shanghai Inquiry
Batchno.20260501 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1217637-01-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1217637-01-8 / tert-butyl N-[(2R)-1-hydroxypent-4-yn-2-yl]carbamate

Standard CAS: 1217637-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217637-01-8
Multi CAS
No
Molecular Formula
C10H17NO3
Molecular Weight
199.250000
Exact Mass
199.120843
SMILES
CC(C)(C)OC(=O)N[C@H](CC#C)CO
InChI
InChI=1S/C10H17NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h1,8,12H,6-7H2,2-4H3,(H,11,13)/t8-/m1/s1
InChIKey
AMHAWCRGUQTPAH-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.69
TPSA
58.56

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.9
Consensus LogP
0.86
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately 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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us