N-Methyl-1,2-benzenediamine dihydrochloride - ≥98% , CAS No.25148-68-9

CAS: 25148-68-9 Cat. No.: M106013 Molecular Weight: 195.09 Beilstein Registry Number: 13(3)32 EC Number: 246-655-8 PubChem CID: 91296

GRADE & PURITY ≥98%

Synonyms

UNII-NML5KQ540I | 1,2-Benzenediamine, N1-methyl-, hydrochloride (1:2) | 1-Amino-2-methylaminobenzene Dihydrochloride | MFCD00042021 | NML5KQ540I | N-Methyl-1,2-benzenediamine dihydrochloride | M1754 | N1-Methylbenzene-1,2-diamine dihydrochloride | N-METHY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

UNII-NML5KQ540I | 1, 2-Benzenediamine, N1-methyl-, hydrochloride (1:2) | 1-Amino-2-methylaminobenzene Dihydrochloride | MFCD00042021 | NML5KQ540I | N-Methyl-1, 2-benzenediamine dihydrochloride | M1754 | N1-Methylbenzene-1, 2-diamine dihydrochloride | N-METHY

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186647
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186647
• Canonical Smiles: CNC1=CC=CC=C1N.Cl.Cl
• IUPAC Name: 2-N-methylbenzene-1,2-diamine;dihydrochloride
• InChIKey: DKEONVNYXODZRQ-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2.2ClH/c1-9-7-5-3-2-4-6(7)8;;/h2-5,9H,8H2,1H3;2*1H
• Isomeric SMILES: CNC1=CC=CC=C1N.Cl.Cl
• PubChem CID: 91296
• Molecular Weight: 195.09
• Beilstein: 13(3)32
• Reaxy-Rn: 3913454

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Primary amines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water; Soluble in Ethanol
• Melt Point(°C): 191°C
• Molecular Weight: 195.090 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 194.038 Da
• Monoisotopic Mass: 194.038 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 83.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Lei Bian, Jie Ma, Jiebing Ai, Yan Wang, Naiyu Wang, Xiayan Wang, Guangsheng Guo, Qiaosheng Pu.  (2022)  NaCl Micro-Crystal as a Molecular Mold for Enhanced Synthesis of Planar Phenazines and Their Applications on Chemosensing and a Full-Color Fluorescent Material.  ACS Applied Materials & Interfaces,      [PMID:35993697] [10.1021/acsami.2c03602]

2. Haoyue Qin, Yuanqiang Sun, Xin Geng, Keran Zhao, Hongmin Meng, Ran Yang, Lingbo Qu, Zhaohui Li.  (2020)  A wash-free lysosome targeting carbon dots for ultrafast imaging and monitoring cell apoptosis status.  ANALYTICA CHIMICA ACTA,      [PMID:32145850] [10.1016/j.aca.2020.02.002]