![CAS 110656-67-2 N-[2-Methyl-4-(oxiranylmethoxy)phenyl]-N-(oxiranylmethyl)oxiranemethanamine, 粘度:3000~6000 cPs;115~135 Gm/Eq molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/26478300.gif)
CAS RN: 110656-67-2
N-[2-Methyl-4-(oxiranylmethoxy)phenyl]-N-(oxiranylmethyl)oxiranemethanamine, 粘度:3000~6000 cPs;115~135 Gm/Eq
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260516 | 100g | Out of stock | 15 business days | Inquiry |
- Product code: LINN890312
110656-67-2 / 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
n-[2-methyl-4-(oxiranylmethoxy)phenyl]-n-(oxiranylmethyl)oxiranemethanamine | N-(2-Methyl-4-(oxiranylmethoxy)phenyl)-N-(oxiranylmethyl)oxiranemethanamine | RefChem:825595
Basic Information
CAS
110656-67-2
Multi CAS
Yes
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC1=C(C=CC(=C1)OCC2CO2)N(CC3CO3)CC4CO4
InChI
InChI=1S/C16H21NO4/c1-11-4-12(18-9-15-10-21-15)2-3-16(11)17(5-13-7-19-13)6-14-8-20-14/h2-4,13-15H,5-10H2,1H3
InChIKey
IWRZKNMUSBNOOD-UHFFFAOYSA-N
Synonyms
n-[2-methyl-4-(oxiranylmethoxy)phenyl]-n-(oxiranylmethyl)oxiranemethanamine
N-(2-Methyl-4-(oxiranylmethoxy)phenyl)-N-(oxiranylmethyl)oxiranemethanamine
RefChem:825595
891-843-0
2-Methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
78.11
TPSA
50.06
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
1.5
Consensus LogP
1.37
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H371 (92%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]
H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P308+P316, P317, P319, P330, P405, and P501
