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CAS 77697-86-0 2-(methylamino)propane-1,3-diol molecular structure lightbox
CAS RN: 77697-86-0

2-(methylamino)propane-1,3-diol

  • Product code: SSC-187212
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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: 0.1g
  • 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 77697-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

77697-86-0 / 2-(methylamino)propane-1,3-diol

Standard CAS: 77697-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
77697-86-0
Multi CAS
No
Molecular Formula
C4H11NO2
Molecular Weight
105.140000
Exact Mass
105.078979
InChI
InChI=1S/C4H11NO2/c1-5-4(2-6)3-7/h4-7H,2-3H2,1H3
InChIKey
YMFOWIJFFPALOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
27.02
TPSA
52.49

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.28
XLogP3
-1.5
Consensus LogP
-1.41
Log S (ESOL)
0.61
Class (ESOL)
Highly soluble
Log S (Ali)
0.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.49
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38

Drug-likeness / Medicinal Chemistry

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

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