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CAS 1212272-03-1 TRANS-2-BENZYLOXYCARBONYLAMINOCYCLOBUTANECARBOXYLIC ACID molecular structure lightbox
CAS RN: 1212272-03-1

TRANS-2-BENZYLOXYCARBONYLAMINOCYCLOBUTANECARBOXYLIC ACID

  • Product code: SSC-023020
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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: ≥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 1212272-03-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1212272-03-1 / trans-(1R,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

trans-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid | RefChem:898736 | Trans-2-(((benzyloxy)carbonyl)amino)cyclobutane-1-carboxylic acid

Standard CAS: 1212272-03-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212272-03-1
Multi CAS
Yes
Molecular Formula
C13H15NO4
Molecular Weight
249.260000
Exact Mass
249.100108
SMILES
C1C[C@H]([C@@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15NO4/c15-12(16)10-6-7-11(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)/t10-,11-/m1/s1
InChIKey
ZNRUEEQIUVKKBL-GHMZBOCLSA-N
Synonyms
trans-2-{[(benzyloxy)carbonyl]amino}cyclobutane-1-carboxylic acid RefChem:898736 Trans-2-(((benzyloxy)carbonyl)amino)cyclobutane-1-carboxylic acid 961-308-7 cis-2-Benzyloxycarbonylaminocyclobutane-carboxylic 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
2.1
Consensus LogP
1.82
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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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