4-(3,3-Dimethyl-1-triazen-1-yl)benzoic acid
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Basic information
- CAS
7203-91-0- Standard SMILES
CN(C)N=Nc1ccc(C(=O)O)cc1- InChIKey
GUAZPUYTLMUTMA-UHFFFAOYSA-N- Molecular formula
- C9H11N3O2
- Average molar mass
- 193.2 g/mol
- Monoisotopic mass
- 193.0851266
Overview
See also: 1-(4-Carboxyphenyl)-3,3-dimethyltriazene (annotation moved to).
Names & identifiers
- Preferred name
- 4-(3,3-Dimethyl-1-triazen-1-yl)benzoic acid
- IUPAC
- 4-(dimethylaminodiazenyl)benzoic acid
- English name
- 1-(4-carboxyphenyl)-3,3-dimethyltriazene
- Molecular formula
- C9H11N3O2
- Molecular weight
- 193.2
Names & synonyms
7203-91-0B1CBA7H4FGCB-10-277NSC-226089NSC-2286354-(3,3-DIMETHYL-1-TRIAZEN-1-YL)BENZOIC ACIDCBI0-277CB I0-277RefChem:1069859CB10-2771-(4-Carboxyphenyl)-3,3-dimethyltriazene4-(dimethylaminodiazenyl)benzoic acid
Show more names
Benzoic acid, 4-(3,3-dimethyl-1-triazen-1-yl)-
3,3-Dimethyl-1-(4-carboxyphenyl)triazene1-p-Karboxyfenyl-3,3-dimethyltriazen4-[(1E)-3,3-dimethyltriaz-1-en-1-yl]benzoic acidBenzoic acid,3-dimethyltriazeno)-WLN: T3NNNJ A1 B1 CR DVQp-(3,3-Dimethyltriazeno)benzoic acidNSC 226089NSC 228635
Database identifiers
- CAS
7203-91-0- PubChem CID
- 23606
- DTXSID
DTXSID70866135- ChEMBL
CHEMBL422037、CHEMBL4785461- UNII
- B1CBA7H4FG
- Nikkaji
- J55.465K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 65.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
LogP-0.29
Physicochemical properties
- FDA UNII
- 1 CBA7H4FG · B1CBA7H4FG
- NCI Drug Dictionary
- 10 · CB10-277
Chemistry & industry
Applications
UsesCB10-277 is a Dacarbazine (HY-B0078) analog that mediates alkylation of guanine residues at the O6 position in DNA and subsequently reduces ATase levels in lymphocytes and tumors. CB10-277 is useful in the study of metastatic malignant melanoma[1].
Related reactions
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Compound notes
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