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CAS 1273387-45-3 Methyl 3-amino-4,4-dimethylpentanoate molecular structure lightbox
CAS RN: 1273387-45-3

Methyl 3-amino-4,4-dimethylpentanoate

  • Product code: SSC-034855
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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 1273387-45-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1273387-45-3 / methyl 3-amino-4,4-dimethylpentanoate

Standard CAS: 1273387-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1273387-45-3
Multi CAS
No
Molecular Formula
C8H17NO2
Molecular Weight
159.230000
Exact Mass
159.125929
SMILES
CC(C)(C)C(CC(=O)OC)N
InChI
InChI=1S/C8H17NO2/c1-8(2,3)6(9)5-7(10)11-4/h6H,5,9H2,1-4H3
InChIKey
UKOFUFBBXOWCNO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.06
TPSA
52.32

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.88
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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