CAS RN: 1005173-83-0
1,2-Ethanediamine, 1,2-bis(2-methylphenyl)-, (1S,2S)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250728 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1005173-83-0
- Purity/Analytical Methods: >99.0%
1005173-83-0 / (1S,2S)-1,2-bis(2-methylphenyl)ethane-1,2-diamine
1,2-Ethanediamine, 1,2-bis(2-methylphenyl)- | 1,2-Di-o-tolylethane-1,2-diamine | 1,2-Di-o-tolyl-1,2-ethanediamine
Basic Information
CAS
1005173-83-0
Multi CAS
Yes
Molecular Formula
C16H20N2
Molecular Weight
240.340000
Exact Mass
240.162649
SMILES
CC1=CC=CC=C1[C@@H]([C@H](C2=CC=CC=C2C)N)N
InChI
InChI=1S/C16H20N2/c1-11-7-3-5-9-13(11)15(17)16(18)14-10-6-4-8-12(14)2/h3-10,15-16H,17-18H2,1-2H3/t15-,16-/m0/s1
InChIKey
HKBNVGISGVWESI-HOTGVXAUSA-N
Synonyms
1,2-Ethanediamine, 1,2-bis(2-methylphenyl)-
1,2-Di-o-tolylethane-1,2-diamine
1,2-Di-o-tolyl-1,2-ethanediamine
1,2-BIS(2-METHYLPHENYL)ETHANE-1,2-DIAMINE
SCHEMBL3255909
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.21
TPSA
52.04
LogP / Solubility
WLOGP
3
MLOGP
2.65
XLogP3
2.1
Consensus LogP
2.58
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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