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CAS 13291-61-7 1,2-Cyclohexylenedinitrilotetraacetic acid molecular structure lightbox
CAS RN: 13291-61-7

1,2-Cyclohexylenedinitrilotetraacetic acid

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4 package records4 with current stock1 grade group
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Batchno.20260220 100g In stock Shanghai Inquiry
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  • Product code: starshine_CAS13291-61-7
  • Purity/Analytical Methods: >99.0%
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13291-61-7 / 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

Standard CAS: 13291-61-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13291-61-7
Multi CAS
No
Molecular Formula
C14H22N2O8
Molecular Weight
346.330000
Exact Mass
346.137616
SMILES
C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m1/s1
InChIKey
FCKYPQBAHLOOJQ-NXEZZACHSA-N

Physical Properties

Physical Description
Monohydrate: White crystalline powder; Odorless
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.71
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
4
Molar refractivity
79.73
TPSA
155.68

LogP / Solubility

WLOGP
-0.76
MLOGP
-0.65
XLogP3
-4.5
Consensus LogP
-1.97
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (30.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (28.2%): 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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