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CAS 1159738-31-4 3-(Benzylamino)oxetane-3-carboxylic acid molecular structure lightbox
CAS RN: 1159738-31-4

3-(Benzylamino)oxetane-3-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260514 100mg / 250mg / 500mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-015853
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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: ＞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 1159738-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1159738-31-4 / 3-(benzylamino)oxetane-3-carboxylic acid

3-(BENZYLAMINO)OXETANE-3-CARBOXYLIC ACID | MFCD22370042 | 3-Benzylamine-3-oxetanecarboxylic acid

Standard CAS: 1159738-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159738-31-4
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
C1C(CO1)(C(=O)O)NCC2=CC=CC=C2
InChI
InChI=1S/C11H13NO3/c13-10(14)11(7-15-8-11)12-6-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,13,14)
InChIKey
KMSVJIAOOXCXQL-UHFFFAOYSA-N
Synonyms
3-(BENZYLAMINO)OXETANE-3-CARBOXYLIC ACID MFCD22370042 3-Benzylamine-3-oxetanecarboxylic acid 3-Oxetanecarboxylic acid, 3-[(phenylmethyl)amino]- 3-(Benzylamino)oxetane-3-carboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.47
TPSA
58.56

LogP / Solubility

WLOGP
0.63
MLOGP
0.56
XLogP3
-1.9
Consensus LogP
-0.24
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.54

Drug-likeness / Medicinal Chemistry

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

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