o-Desmethyl metoclopramide

HCID 9817332CAS 38339-95-6
Substructure searchFind similar structures

Basic information

Standard SMILES
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1O
InChIKey
HPSMMIJTHMWCGC-UHFFFAOYSA-N
Molecular formula
C13H20ClN3O2
Average molar mass
285.77 g/mol
Monoisotopic mass
285.12440456

Names & identifiers

Preferred name
o-Desmethyl metoclopramide
IUPAC
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
English name
MetoclopraMide IMpurity F
Molecular formula
C13H20ClN3O2
Molecular weight
285.77

Names & synonyms

38339-95-6o-Desmethyl metoclopramide4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide4-Amino-5-chloro-N-(2-(diethylamino)ethyl)-2-hydroxybenzamideUNII-P5DX3Q3OG4P5DX3Q3OG42-Hydroxy-4-amino-5-chloro-N,N-diethylaminoethylbenzamideMetoclopramide specified impurity F [EP]Benzamide, 4-amino-5-chloro-N-(2-(diethylamino)ethyl)-2-hydroxy-DTXSID40191704Benzamide, 4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-hydroxy-METOCLOPRAMIDE IMPURITY F [EP IMPURITY]
Show more names
MetocloprFmide EP Impurity F4-Amino-5-chloro-N-[2-(diethylaminoMetoclopramide Hydrochloride Monohydrate Impurity FMetoclopramide Hydrochloride Monohydrate EP Impurity FMetoclopramide Impurity 6（Metoclopramide EP Impurity F）
METOCLOPRAMIDE IMPURITY F (EP IMPURITY)RefChem:167183DTXCID40114195Metoclopramide specified impurity FMetoclopramide EP Impurity FCHEMBL43695Metoclopramide Impurity F4-Amino-5-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide; Metoclopramide Imp. F (EP); Metoclopramide Hydrochloride Monohydrate Impurity F; Metoclopramide Impurity F; Metoclopramide Impurity F

Database identifiers

CAS
38339-95-6
PubChem CID
9817332
DTXSID
DTXSID40191704
ChEMBL
CHEMBL43695
UNII
P5DX3Q3OG4
EC Number
641-696-1
Nikkaji
J2.945.114A

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
78.6 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
19

Physicochemical properties

Melting point
134 · 134-136℃
Boiling point
423.6 · 423.6±45.0 °C(Predicted)
Density
1.23 · 1.230±0.06 g/cm3(Predicted)
pka
7.83 · 7.83±0.48(Predicted)
SMILES
O=C(C1=C(O)C=C(N)C(Cl)=C1)NCCN(CC)CC
FDA UNII
5 DX3Q3OG4 · P5DX3Q3OG4

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

wgk
WGK 3
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
11 - Combustible Solids
Hazard statements
H302
Hazard Classifications
Acute Tox. 4 Oral

Chemistry & industry

Applications · 1 item

UsesThis certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO 17034. This CRM is traceable to primary material from an NMI, e.g. NIST or NMIJ.Certified content by quantitative NMR incl. uncertainty and expiry date are given on the certificate.Download your certificate at: http://www.sigma-aldrich.com

Suppliers50 total

天津始加生物医药科技有限公司15022261580 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Related reactions

46 records
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Linked notes

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