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CAS 19970-80-0 tetrahydro-1H-1,4-diazepine-1,4(5H)-dipropanol molecular structure lightbox
CAS RN: 19970-80-0

tetrahydro-1H-1,4-diazepine-1,4(5H)-dipropanol

  • Product code: SSC-094001
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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 19970-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

19970-80-0 / 3-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]propan-1-ol

Standard CAS: 19970-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19970-80-0
Multi CAS
No
Molecular Formula
C11H24N2O2
Molecular Weight
216.320000
Exact Mass
216.183778
SMILES
C1CN(CCN(C1)CCCO)CCCO
InChI
InChI=1S/C11H24N2O2/c14-10-2-6-12-4-1-5-13(9-8-12)7-3-11-15/h14-15H,1-11H2
InChIKey
WYKDLBVWXHCAJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.9
TPSA
46.94

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.21
XLogP3
-0.2
Consensus LogP
-0.22
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-4.21

Drug-likeness / Medicinal Chemistry

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

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