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CAS 1013028-27-7 tert-Butyl (4S,5S)-4-(Hydroxymethyl)-2,2,5-trimethyloxazolidine-3-carboxylate molecular structure lightbox
CAS RN: 1013028-27-7

tert-Butyl (4S,5S)-4-(Hydroxymethyl)-2,2,5-trimethyloxazolidine-3-carboxylate

  • Product code: SSC-002154
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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: 1g
  • 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 1013028-27-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1013028-27-7 / tert-butyl (4S,5S)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

rac-tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate | RefChem:874888 | 953-654-2

Standard CAS: 1013028-27-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1013028-27-7
Multi CAS
Yes
Molecular Formula
C12H23NO4
Molecular Weight
245.320000
Exact Mass
245.162708
SMILES
C[C@H]1[C@@H](N(C(O1)(C)C)C(=O)OC(C)(C)C)CO
InChI
InChI=1S/C12H23NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h8-9,14H,7H2,1-6H3/t8-,9-/m0/s1
InChIKey
JVGUACRTSCOTQB-IUCAKERBSA-N
Synonyms
rac-tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate RefChem:874888 953-654-2 tert-Butyl (4S,5S)-4-(Hydroxymethyl)-2,2,5-trimethyloxazolidine-3-carboxylate (4S,5S)-tert-butyl 4-(hydroxymethyl)-2,2,5-trimethyloxazolidine-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.57
TPSA
59

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.3
Consensus LogP
1.53
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.98

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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