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119039-59-7 molecular structure
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bis((2R)-1-phenylpropan-2-amine); sulfuric acid

ChemBase ID: 130662
Molecular Formular: C18H28N2O4S
Molecular Mass: 368.49092
Monoisotopic Mass: 368.17697839
SMILES and InChIs

SMILES:
C[C@H](Cc1ccccc1)N.C[C@H](Cc1ccccc1)N.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.C[C@H](Cc1ccccc1)N.C[C@H](Cc1ccccc1)N
InChI:
InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m11./s1
InChIKey:
PYHRZPFZZDCOPH-GGTCEIRZSA-N

Cite this record

CBID:130662 http://www.chembase.cn/molecule-130662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((2R)-1-phenylpropan-2-amine); sulfuric acid
IUPAC Traditional name
bis((-)-amphetamine); sulfuric acid
Synonyms
D-Amphetamine-d3 sulfate salt
D-Amphetamine-d3 sulfate salt solution
(S)-1-苯基-2-氨基丙烷-3,3,3-d3
D-安非他明-d3 硫酸盐
D-安非他明-d3 硫酸盐 溶液
CAS Number
119039-59-7
EC Number
200-659-6
MDL Number
MFCD00078835
PubChem SID
24890469
24891185
162224940
PubChem CID
16218838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2147744  LogD (pH = 7.4) -0.67093694 
Log P 1.8042505  Molar Refractivity 43.7052 cm3
Polarizability 17.364613 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+6 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1230 expand Show data source
2811 expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
63-26/27/28 expand Show data source
Safety Statements
22-36-45 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330-H361 expand Show data source
H301-H311-H331-H370 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P302 + P350-P310 expand Show data source
P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 2811 6.1/PG 2 expand Show data source
Drug Control
Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschlandregulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 μg/mL±5% in methanol expand Show data source
Isotopic Purity
98 atom % D expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7180 external link
Quality
Concentrations are based on the equivalent of anhydrous free acid/base, corrected for salt form and water content.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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