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CAS 2704-55-4 3-(methylamino)butan-1-ol molecular structure lightbox
CAS RN: 2704-55-4

3-(methylamino)butan-1-ol

  • Product code: SSC-125700
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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: 5g
  • 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 2704-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2704-55-4 / 3-(methylamino)butan-1-ol

Standard CAS: 2704-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2704-55-4
Multi CAS
No
Molecular Formula
C5H13NO
Molecular Weight
103.160000
Exact Mass
103.099714
SMILES
CC(CCO)NC
InChI
InChI=1S/C5H13NO/c1-5(6-2)3-4-7/h5-7H,3-4H2,1-2H3
InChIKey
HNNZBZKURNBXOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
30.22
TPSA
32.26

LogP / Solubility

WLOGP
-0.02
MLOGP
-0.03
XLogP3
-0.1
Consensus LogP
-0.05
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.39
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.67
Class (SILICOS-IT)
Very 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)
-3.37

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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