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CAS 2173991-96-1 tert-butyl N-{[3-(hydroxymethyl)azetidin-3-yl]methyl}carbamate hydrochloride molecular structure lightbox
CAS RN: 2173991-96-1

tert-butyl N-{[3-(hydroxymethyl)azetidin-3-yl]methyl}carbamate hydrochloride

  • Product code: SSC-104938
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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 2173991-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2173991-96-1 / tert-butyl N-[[3-(hydroxymethyl)azetidin-3-yl]methyl]carbamate;hydrochloride

Standard CAS: 2173991-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2173991-96-1
Multi CAS
No
Molecular Formula
C10H21ClN2O3
Molecular Weight
252.740000
Exact Mass
252.124070
SMILES
CC(C)(C)OC(=O)NCC1(CNC1)CO.Cl
InChI
InChI=1S/C10H20N2O3.ClH/c1-9(2,3)15-8(14)12-6-10(7-13)4-11-5-10;/h11,13H,4-7H2,1-3H3,(H,12,14);1H
InChIKey
NOPMFQRSONYGTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.9
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
63.87
TPSA
70.59

LogP / Solubility

WLOGP
0.51
MLOGP
0.46
XLogP3
0.51
Consensus LogP
0.49
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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