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CAS 1864803-36-0 N,1-Di-Boc-3-(4-bromophenyl)-3-azetidinamine molecular structure lightbox
CAS RN: 1864803-36-0

N,1-Di-Boc-3-(4-bromophenyl)-3-azetidinamine

  • Product code: SSC-086594
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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
  • Available purity: ≥95%
  • 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 1864803-36-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 3 In Stock Shanghai Inquiry

1864803-36-0 / tert-butyl 3-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

Standard CAS: 1864803-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1864803-36-0
Multi CAS
No
Molecular Formula
C19H27BrN2O4
Molecular Weight
427.300000
Exact Mass
426.115420
SMILES
CC(C)(C)OC(=O)NC1(CN(C1)C(=O)OC(C)(C)C)C2=CC=C(C=C2)Br
InChI
InChI=1S/C19H27BrN2O4/c1-17(2,3)25-15(23)21-19(13-7-9-14(20)10-8-13)11-22(12-19)16(24)26-18(4,5)6/h7-10H,11-12H2,1-6H3,(H,21,23)
InChIKey
DYLQSUHINJTGTI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
103
TPSA
67.87

LogP / Solubility

WLOGP
4.42
MLOGP
3.92
XLogP3
3.6
Consensus LogP
3.98
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

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

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