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CAS 1105662-99-4 (3-amino-oxetan-3-yl)-acetic acid methyl ester molecular structure lightbox
CAS RN: 1105662-99-4

(3-amino-oxetan-3-yl)-acetic acid methyl ester

  • Product code: SSC-011596
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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: 0.25g
  • 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 1105662-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1105662-99-4 / methyl 2-(3-aminooxetan-3-yl)acetate

RefChem:354810 | Methyl 3-amino-3-oxetaneacetate | METHYL 2-(3-AMINOOXETAN-3-YL)ACETATE

Standard CAS: 1105662-99-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1105662-99-4
Multi CAS
Yes
Molecular Formula
C6H11NO3
Molecular Weight
145.160000
Exact Mass
145.073893
SMILES
COC(=O)CC1(COC1)N
InChI
InChI=1S/C6H11NO3/c1-9-5(8)2-6(7)3-10-4-6/h2-4,7H2,1H3
InChIKey
RYJCNSXLGUROLB-UHFFFAOYSA-N
Synonyms
RefChem:354810 Methyl 3-amino-3-oxetaneacetate METHYL 2-(3-AMINOOXETAN-3-YL)ACETATE (3-AMINO-OXETAN-3-YL)-ACETIC ACID METHYL ESTER MFCD18837588

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
34.37
TPSA
61.55

LogP / Solubility

WLOGP
-0.72
MLOGP
-0.64
XLogP3
-0.8
Consensus LogP
-0.72
Log S (ESOL)
-0.15
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.12

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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