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CAS 116569-00-7 3-(Methoxycarbonyl)cyclobutanecarboxylicacid molecular structure lightbox
CAS RN: 116569-00-7

3-(Methoxycarbonyl)cyclobutanecarboxylicacid

  • Product code: SSC-016534
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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, 5g, 10g, 25g
  • Available purity: >90%
  • Inventory rows with stock: 1
  • 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 116569-00-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >90% 1 In Stock Hong Kong Inquiry
0.25g >90% 0 Out of Stock Shanghai Inquiry
1g >90% 0 Out of Stock Hong Kong Inquiry
5g >90% 0 Out of Stock Beijing Inquiry
10g >90% 0 Out of Stock Beijing Inquiry
25g >90% 0 Out of Stock Shenzhen Inquiry

116569-00-7 / 3-methoxycarbonylcyclobutane-1-carboxylic acid

Rac-(1r,3r)-3-(methoxycarbonyl)cyclobutane-1-carboxylic acid | RefChem:872968 | 874-665-8

Standard CAS: 116569-00-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116569-00-7
Multi CAS
Yes
Molecular Formula
C7H10O4
Molecular Weight
158.150000
Exact Mass
158.057909
SMILES
COC(=O)C1CC(C1)C(=O)O
InChI
InChI=1S/C7H10O4/c1-11-7(10)5-2-4(3-5)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)
InChIKey
AJAHGOJIRQOMLK-UHFFFAOYSA-N
Synonyms
Rac-(1r,3r)-3-(methoxycarbonyl)cyclobutane-1-carboxylic acid RefChem:872968 874-665-8 3-(methoxycarbonyl)cyclobutanecarboxylic acid cis-3-(methoxycarbonyl)cyclobutanecarboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.87
TPSA
63.6

LogP / Solubility

WLOGP
0.27
MLOGP
0.23
XLogP3
0.1
Consensus LogP
0.2
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
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)
-3.49

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
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
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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