![CAS 1212010-85-9 2′-amino-6-bromo-1′,2,2-trimethylspiro[chroman-4,4′-imidazol]-5′(1′H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1212010-85-9.png)
CAS RN: 1212010-85-9
2′-amino-6-bromo-1′,2,2-trimethylspiro[chroman-4,4′-imidazol]-5′(1′H)-one
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260406 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH927164
1212010-85-9 / 2'-amino-6-bromo-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CHEMBL2349610 | SCHEMBL1981997 | GCJNGEZDKLVQNN-UHFFFAOYSA-N
Basic Information
CAS
1212010-85-9
Multi CAS
No
Molecular Formula
C14H16BrN3O2
Molecular Weight
338.200000
Exact Mass
337.042590
SMILES
CC1(CC2(C3=C(O1)C=CC(=C3)Br)C(=O)N(C(=N2)N)C)C
InChI
InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)
InChIKey
GCJNGEZDKLVQNN-UHFFFAOYSA-N
Synonyms
CHEMBL2349610
SCHEMBL1981997
GCJNGEZDKLVQNN-UHFFFAOYSA-N
(4r)-2'-Amino-6-Bromo-1',2,2-Trimethyl-2,3-Dihydrospiro[chromene-4,4'-Imidazol]-5'(1'h)-One
BDBM50432508
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.54
TPSA
67.92
LogP / Solubility
WLOGP
1.99
MLOGP
1.77
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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