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CAS 1259278-10-8 (1R,3S)-3-(Carbobenzoxyamino)cyclohexanecarboxylic Acid molecular structure lightbox
CAS RN: 1259278-10-8

(1R,3S)-3-(Carbobenzoxyamino)cyclohexanecarboxylic Acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 25mg Out of stock 5-7 business days Inquiry
  • Product code: ICTC2400
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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1259278-10-8 / cis-(1R,3S)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid

Standard CAS: 1259278-10-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1259278-10-8
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
C1C[C@H](C[C@H](C1)NC(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C15H19NO4/c17-14(18)12-7-4-8-13(9-12)16-15(19)20-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,16,19)(H,17,18)/t12-,13+/m1/s1
InChIKey
LTEORMGXUMWZCU-OLZOCXBDSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.14
TPSA
75.63

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.2
Consensus LogP
2.34
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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