![CAS 183814-30-4 (R*,R*)-N-[2-Hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide fumarate dihydrate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/183814-30-4.gif)
CAS RN: 183814-30-4
(R*,R*)-N-[2-Hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide fumarate dihydrate
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS183814-30-4
- Purity/Analytical Methods: >99.0%
183814-30-4 / (E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide);dihydrate
Basic Information
CAS
183814-30-4
Multi CAS
No
Molecular Formula
C42H56N4O14
Molecular Weight
840.900000
Exact Mass
840.379302
SMILES
CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O.O.O
InChI
InChI=1S/2C19H24N2O4.C4H4O4.2H2O/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;2-1+;;
InChIKey
RATSWNOMCHFQGJ-XODSYJLDSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
20
H-bond acceptors
12
H-bond donors
10
Molar refractivity
225.47
TPSA
319.24
LogP / Solubility
WLOGP
2.51
MLOGP
2.28
XLogP3
2.51
Consensus LogP
2.43
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.07
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302+H332 (16.7%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H330 (16.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P260, P261, P264, P270, P271, P273, P280, P284, P301+P317, P304+P340, P308+P316, P316, P317, P318, P319, P320, P321, P330, P403+P233, P405, and P501
Customers Also Viewed
-
tert-Butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
- CAS RN: 183852-65-5
- Product Code: SSC-085033
-
Piperidin-2-yl-acetic acid methyl ester, hydrochloride
- CAS RN: 183859-36-1
- Product Code: SSC-085034
-
-
-
N-(13-amino-4,7,10-trioxatridecanyl)-D-biotinamide
- CAS RN: 183896-00-6
- Product Code: SSC-085057
-
(S)-(+)-N-TBOC-2-METHYLPIPERIDINE
- CAS RN: 183903-99-3
- Product Code: starshine_CAS183903-99-3
- Purity/Analytical method: >99.0%
![CAS 183871-36-5 [(2S,3S)-2-(benzyloxy)pentan-3-yl]hydrazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/183871-36-5.gif)
