(R)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate - CAS 89985-86-4

Inquiry

Product Information

Canonical SMILES
O=C(OC(C)(C)C)N[C@H](C=C)CO
InChI Key
HYVYNSIWYIWTCK-SSDOTTSWSA-N
MDL
MFCD19688626
Solubility
Soluble in Water

Safety Information

Signal Word
Warning
Precautionary Statement
P280-P305+P351+P338
Hazard Statements
H302

Physicochemical Properties

Num. heavy atoms
13
Num. arom. heavy atoms
0
Fraction Csp3
0.67
Num. rotatable bonds
6
Num. H-bond acceptors
3.0
Num. H-bond donors
2.0
Molar Refractivity
50.58
TPSA
58.56 Ų

Lipophilicity

Log Po/w (iLOGP)
2.14
Log Po/w (XLOGP3)
0.92
Log Po/w (WLOGP)
1.06
Log Po/w (MLOGP)
0.84
Log Po/w (SILICOS-IT)
0.61
Consensus Log Po/w
1.11

Pharmacokinetics

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)
-6.79 cm/s

Pharmacokinetics

Lipinski
0.0
Ghose
None
Veber
0.0
Egan
0.0
Muegge
1.0
Bioavailability Score
0.55

Medicinal Chemistry

PAINS
0.0 alert
Brenk
1.0 alert: heavy_metal
Leadlikeness
No; 1 violation:MW<1.0
Synthetic Accessibility
3.04
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Calculate
The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

Calculate

Related Products

Online Inquiry
  • Verification code
Our Services
Our Services

BOC Sciences leverages our expertise in asymmetric synthesis, chiral resolution and chiral analysis to support your research in chemical synthesis, drug development and analytical evaluation.

Learn More
Support Information
Support Information

Please click here to learn more about chiral technical support.

Learn More
Our Features

Suitable for your research and production needs. BOC Sciences provides the most comprehensive products and services. 24 hours customer support!

24 h
100%
Best
Global
Navigation
USA
  • International:
  • US & Canada (Toll free):
  • Email:
  • Fax:
UK
  • Email:
Copyright © 2025 BOC Sciences. All rights reserved.
Inquiry Basket
Loading ......
Delete selectedGo to checkout
Top