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CAS 1179360-20-3 tert-butyl 3-(hydroxymethyl)-1,4-diazepane-1-carboxylate molecular structure lightbox
CAS RN: 1179360-20-3

tert-butyl 3-(hydroxymethyl)-1,4-diazepane-1-carboxylate

  • Product code: SSC-017772
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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: 0.05g, 0.1g, 0.25g, 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 1179360-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 0 Out of Stock Shanghai Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1179360-20-3 / tert-butyl 3-(hydroxymethyl)-1,4-diazepane-1-carboxylate

1-Boc-3-(Hydroxymethyl)-1,4-diazepane | tert-butyl 3-(hydroxymethyl)-1,4-diazepane-1-carboxylate | (4-Boc-1,4-diazepan-2-yl)methanol

Standard CAS: 1179360-20-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1179360-20-3
Multi CAS
Yes
Molecular Formula
C11H22N2O3
Molecular Weight
230.300000
Exact Mass
230.163043
SMILES
CC(C)(C)OC(=O)N1CCCNC(C1)CO
InChI
InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-6-4-5-12-9(7-13)8-14/h9,12,14H,4-8H2,1-3H3
InChIKey
QZEXEMCTCCKSDQ-UHFFFAOYSA-N
Synonyms
1-Boc-3-(Hydroxymethyl)-1,4-diazepane tert-butyl 3-(hydroxymethyl)-1,4-diazepane-1-carboxylate (4-Boc-1,4-diazepan-2-yl)methanol MFCD12755516 SCHEMBL17258176

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.3
TPSA
61.8

LogP / Solubility

WLOGP
0.58
MLOGP
0.51
XLogP3
0.2
Consensus LogP
0.43
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-3.71

Drug-likeness / Medicinal Chemistry

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

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