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CAS 170749-59-4 3-Amino-3-iminopropanoic acid 1-(diphenylmethyl)-3-azetidinyl ester acetate molecular structure lightbox
CAS RN: 170749-59-4

3-Amino-3-iminopropanoic acid 1-(diphenylmethyl)-3-azetidinyl ester acetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260515 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-075193
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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: 0.1g, 0.25g, 1g, 5g
  • 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 170749-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

170749-59-4 / acetic acid;(1-benzhydrylazetidin-3-yl) 3-amino-3-iminopropanoate

Standard CAS: 170749-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170749-59-4
Multi CAS
No
Molecular Formula
C21H25N3O4
Molecular Weight
383.400000
Exact Mass
383.184506
SMILES
CC(=O)O.C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)CC(=N)N
InChI
InChI=1S/C19H21N3O2.C2H4O2/c20-17(21)11-18(23)24-16-12-22(13-16)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2(3)4/h1-10,16,19H,11-13H2,(H3,20,21);1H3,(H,3,4)
InChIKey
DCGRISOXIFQLPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
106.02
TPSA
116.71

LogP / Solubility

WLOGP
2.42
MLOGP
2.15
XLogP3
2.42
Consensus LogP
2.33
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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