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CAS 156627-42-8 Carbamic acid, [3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 156627-42-8

Carbamic acid, [3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester

  • Product code: SSC-065704
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 156627-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

156627-42-8 / tert-butyl N-(1,4-dihydroxybutan-2-yl)carbamate

Standard CAS: 156627-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156627-42-8
Multi CAS
No
Molecular Formula
C9H19NO4
Molecular Weight
205.250000
Exact Mass
205.131408
SMILES
CC(C)(C)OC(=O)NC(CCO)CO
InChI
InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)
InChIKey
KLRRFBSWOIUAHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
51.95
TPSA
78.79

LogP / Solubility

WLOGP
0.25
MLOGP
0.22
Consensus LogP
0.16
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-3.79

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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