CAS RN: 119386-71-9
(1S,2S)-1,2-Bis(2-hydroxyphenyl)-1,2-ethanediamine
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- Product code: starshine_CAS119386-71-9
- Purity/Analytical Methods: >99.0%
119386-71-9 / 2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol
2,2'-(1,2-Diaminoethane-1,2-diyl)diphenol | 1,2-Diaminoethane, 1,2-bis(2-hydroxyphenyl)- | 2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol
Basic Information
CAS
119386-71-9
Multi CAS
Yes
Molecular Formula
C14H16N2O2
Molecular Weight
244.290000
Exact Mass
244.121178
SMILES
C1=CC=C(C(=C1)C(C(C2=CC=CC=C2O)N)N)O
InChI
InChI=1S/C14H16N2O2/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18/h1-8,13-14,17-18H,15-16H2
InChIKey
MRNPLGLZBUDMRE-UHFFFAOYSA-N
Synonyms
2,2'-(1,2-Diaminoethane-1,2-diyl)diphenol
1,2-Diaminoethane, 1,2-bis(2-hydroxyphenyl)-
2-[1,2-diamino-2-(2-hydroxyphenyl)ethyl]phenol
2,2'-(cis-1,2-Diaminoethane-1,2-diyl)diphenol
(1R,2R)-1,2-Bis(2-hydroxyphenyl)ethane-1,2-diamine
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
70.07
TPSA
92.5
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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