Product Ingredient Amphetamine aspartatefor DB00182 (Amphetamine)

Name
Amphetamine aspartate
Drug
DB00182 (Amphetamine)
Accession Number
DBSALT001345
Structure
Thumb
Synonyms
Amfetamine aspartate
UNII
H527KAP6L5
CAS Number
25333-81-7
Weight
Average: 403.523
Monoisotopic: 403.247106555
Chemical Formula
C22H33N3O4
InChI Key
OJNSNSZTGUACNI-VAGRMJETSA-N
InChI
InChI=1S/2C9H13N.C4H7NO4/c2*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7/h2*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)/t;;2-/m..0/s1
IUPAC Name
(2S)-2-aminobutanedioic acid; bis(1-phenylpropan-2-amine)
SMILES
N[[email protected]@H](CC(O)=O)C(O)=O.CC(N)CC1=CC=CC=C1.CC(N)CC1=CC=CC=C1
External Links
ChemSpider
7977072
Predicted Properties
PropertyValueSource
Water Solubility1.74 mg/mLALOGPS
logP1.85ALOGPS
logP1.8ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)10.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity43.71 m3·mol-1ChemAxon
Polarizability16.18 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon