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CAS 1311254-63-3 3-CBZ-AMINO-5-METHYL-HEXANOIC ACID molecular structure lightbox
CAS RN: 1311254-63-3

3-CBZ-AMINO-5-METHYL-HEXANOIC ACID

  • Product code: SSC-037806
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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 1311254-63-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1311254-63-3 / 5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid

Standard CAS: 1311254-63-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1311254-63-3
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)CC(CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H21NO4/c1-11(2)8-13(9-14(17)18)16-15(19)20-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKey
NXDHEHGNNDPBNL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.26
TPSA
75.63

LogP / Solubility

WLOGP
2.8
MLOGP
2.48
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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