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CAS 1053656-94-2 6-Hydroxymethyl-[1,4]diazepane-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1053656-94-2

6-Hydroxymethyl-[1,4]diazepane-1-carboxylic acid tert-butyl ester

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  • Product code: starshine_CAS1053656-94-2
  • Purity/Analytical Methods: >99.0%
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1053656-94-2 / tert-butyl 6-(hydroxymethyl)-1,4-diazepane-1-carboxylate

tert-butyl 6-(Hydroxymethyl)-1,4-diazepane-1-carboxylate | DTXSID601142273 | 1,1-Dimethylethyl hexahydro-6-(hydroxymethyl)-1H-1,4-diazepine-1-carboxylate

Standard CAS: 1053656-94-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1053656-94-2
Multi CAS
Yes
Molecular Formula
C11H22N2O3
Molecular Weight
230.300000
Exact Mass
230.163043
SMILES
CC(C)(C)OC(=O)N1CCNCC(C1)CO
InChI
InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-5-4-12-6-9(7-13)8-14/h9,12,14H,4-8H2,1-3H3
InChIKey
RZCWERACOAHBGR-UHFFFAOYSA-N
Synonyms
tert-butyl 6-(Hydroxymethyl)-1,4-diazepane-1-carboxylate DTXSID601142273 1,1-Dimethylethyl hexahydro-6-(hydroxymethyl)-1H-1,4-diazepine-1-carboxylate RefChem:410170 DTXCID601573882

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
61.25
TPSA
61.8

LogP / Solubility

WLOGP
0.44
MLOGP
0.39
Consensus LogP
0.28
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.82

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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