Basic information
- CAS
68011-71-2- Standard SMILES
NC(=O)N1C2=CC=CCC2=C(CO)c2ccccc21- InChIKey
UMRKOEWAECPINL-UHFFFAOYSA-N- Molecular formula
- C15H14N2O2
- Average molar mass
- 254.28 g/mol
- Monoisotopic mass
- 254.10552769
Overview
a major metabolite of carbamazepine; structure given in first source
Names & identifiers
- Preferred name
- 9-Hydroxymethyl-10-carbamoylacridan
- IUPAC
- 9-(hydroxymethyl)-1H-acridine-10-carboxamide
- English name
- 9-hydroxymethyl-10-carbamoylacridan
- Molecular formula
- C15H14N2O2
- Molecular weight
- 254.28
Names & synonyms
9-Hmca9-hydroxymethyl-10-carbamoyl acridanRefChem:1079639-OH-CA68011-71-29-Hydroxymethyl-10-carbamoylacridan9-(hydroxymethyl)acridine-10(1h)-carboxamide9-(hydroxymethyl)-1H-acridine-10-carboxamide9-Hydroxymethyl-10-carbamylacridane9-(Hydroxymethyl)-10(9H)-acridinecarboxamideDTXSID10987434NS00007636
Show more names
9-(Hydroxymethyl)acridine-10(9H)-carboxamide
10(9H)-Acridinecarboxamide, 9-(hydroxymethyl)-9-(Hydroxymethyl)acridine-10(1H)-carboximidic acid
Database identifiers
- CAS
68011-71-2- PubChem CID
- 135291
- DTXSID
DTXSID10987434
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 490
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Carbamazepine
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- BRN
- 6214413 · 6214413
- Major Application
- pharmaceutical
- InChI
- 1S/C15H14N2O2/c16-15(19)17-13-7-3-1-5-10(13)12(9-18)11-6-2-4-8-14(11)17/h1-5,7-8,18H,6,9H2,(H2,16,19)
- InChIKey
- UMRKOEWAECPINL-UHFFFAOYSA-N
- SMILES
- NC(N1C2=CC=CC=C2C(CO)C3=C1C=CC=C3)=O
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · 3
- Storage Class
- 13 · 13 - Non Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Storage Class
- 13 - Non Combustible Solids
Chemistry & industry
Applications
UsesCarbamazepine impurity.
Suppliers7 total
凯试(上海)科技有限公司021-50135380 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
BOC Sciences16314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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