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CAS 213475-52-6 (S)-tert-Butyl 2-aMino-2-cyclohexylacetate hydrochloride molecular structure lightbox
CAS RN: 213475-52-6

(S)-tert-Butyl 2-aMino-2-cyclohexylacetate hydrochloride

  • Product code: SSC-101913
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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: 25g
  • Available purity: ＞97%
  • 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 213475-52-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

213475-52-6 / tert-butyl (2S)-2-amino-2-cyclohexylacetate;hydrochloride

Standard CAS: 213475-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213475-52-6
Multi CAS
No
Molecular Formula
C12H24ClNO2
Molecular Weight
249.780000
Exact Mass
249.149557
SMILES
CC(C)(C)OC(=O)[C@H](C1CCCCC1)N.Cl
InChI
InChI=1S/C12H23NO2.ClH/c1-12(2,3)15-11(14)10(13)9-7-5-4-6-8-9;/h9-10H,4-8,13H2,1-3H3;1H/t10-;/m0./s1
InChIKey
IAOLQNWJPAWXBA-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.64
TPSA
52.32

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.66
Consensus LogP
2.55
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.36

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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