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CAS 170299-53-3 TERT-BUTYL TRANS-(2-HYDROXYMETHYL)CYCLOPROPYLCARBAMATE molecular structure lightbox
CAS RN: 170299-53-3

TERT-BUTYL TRANS-(2-HYDROXYMETHYL)CYCLOPROPYLCARBAMATE

  • Product code: SSC-074902
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 170299-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

170299-53-3 / tert-butyl N-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]carbamate

Standard CAS: 170299-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170299-53-3
Multi CAS
No
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1CO
InChI
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-7-4-6(7)5-11/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7+/m0/s1
InChIKey
OCKKMJSVLVALMF-NKWVEPMBSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
48.35
TPSA
58.56

LogP / Solubility

WLOGP
0.89
MLOGP
0.78
XLogP3
1.3
Consensus LogP
0.99
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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