CAS RN: 158478-76-3
1 3-DI-BOC-2-(CARBOXYMETHYL)GUANIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250827 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS158478-76-3
- Purity/Analytical Methods: >99.0%
158478-76-3 / 2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acetic acid
Basic Information
CAS
158478-76-3
Multi CAS
No
Molecular Formula
C13H23N3O6
Molecular Weight
317.340000
Exact Mass
317.158685
SMILES
CC(C)(C)OC(=O)NC(=NCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H23N3O6/c1-12(2,3)21-10(19)15-9(14-7-8(17)18)16-11(20)22-13(4,5)6/h7H2,1-6H3,(H,17,18)(H2,14,15,16,19,20)
InChIKey
ZJYJFQDYIMDGDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
78.68
TPSA
126.32
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
2.7
Consensus LogP
1.83
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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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