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CAS 113439-90-0 4,4-DiMethyl-2-pentyn-1-aMine molecular structure lightbox
CAS RN: 113439-90-0

4,4-DiMethyl-2-pentyn-1-aMine

  • Product code: SSC-013567
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 113439-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 3 In Stock Shenzhen Inquiry
1g ≥95% 3 In Stock Beijing Inquiry
5g ≥95% 3 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry

113439-90-0 / 4,4-dimethylpent-2-yn-1-amine

4,4-Dimethyl-2-pentyn-1-amine | 4,4-Dimethylpent-2-yn-1-amine | 2-Pentyn-1-amine, 4,4-dimethyl-

Standard CAS: 113439-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113439-90-0
Multi CAS
Yes
Molecular Formula
C7H13N
Molecular Weight
111.180000
Exact Mass
111.104799
SMILES
CC(C)(C)C#CCN
InChI
InChI=1S/C7H13N/c1-7(2,3)5-4-6-8/h6,8H2,1-3H3
InChIKey
KZIPPJINJOKJRI-UHFFFAOYSA-N
Synonyms
4,4-Dimethyl-2-pentyn-1-amine 4,4-Dimethylpent-2-yn-1-amine 2-Pentyn-1-amine, 4,4-dimethyl- MFCD19204088 SCHEMBL2941366

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.29
TPSA
26.02

LogP / Solubility

WLOGP
0.99
MLOGP
0.86
XLogP3
1.2
Consensus LogP
1.02
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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