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CAS 1212380-76-1 CIS-3-CBZ-AMINOCYCLOBUTANECARBOXYLIC ACID molecular structure lightbox
CAS RN: 1212380-76-1

CIS-3-CBZ-AMINOCYCLOBUTANECARBOXYLIC ACID

  • Product code: SSC-023042
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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
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 1212380-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Shanghai Inquiry
5g >97% 1 In Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry

1212380-76-1 / 3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

Rac-(1s,3s)-3-(((benzyloxy)carbonyl)amino)cyclobutane-1-carboxylic acid | rac-(1s,3s)-3-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid | RefChem:873354

Standard CAS: 1212380-76-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212380-76-1
Multi CAS
Yes
Molecular Formula
C13H15NO4
Molecular Weight
249.260000
Exact Mass
249.100108
SMILES
C1C(CC1NC(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H15NO4/c15-12(16)10-6-11(7-10)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16)
InChIKey
OBTCPLYMKZBZTO-UHFFFAOYSA-N
Synonyms
Rac-(1s,3s)-3-(((benzyloxy)carbonyl)amino)cyclobutane-1-carboxylic acid rac-(1s,3s)-3-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid RefChem:873354 858-717-7 TRANS-3-(CBZ-AMINO)CYCLOBUTANECARBOXYLIC ACID

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.91
TPSA
75.63

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.5
Consensus LogP
1.62
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.98

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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