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[ CAS No. 615-15-6 ] {[proInfo.proName]}

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Chemical Structure| 615-15-6
Chemical Structure| 615-15-6
Structure of 615-15-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 615-15-6 ]

CAS No. :615-15-6 MDL No. :MFCD00005598
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LDZYRENCLPUXAX-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :11984
Synonyms :
Chemical Name :2-Methyl-1H-benzo[d]imidazole

Calculated chemistry of [ 615-15-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.06
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 1.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.353 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 0.818 mg/ml ; 0.00619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.0721 mg/ml ; 0.000546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 615-15-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 615-15-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 615-15-6 ]
  • Downstream synthetic route of [ 615-15-6 ]

[ 615-15-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 615-15-6 ]
  • [ 1964-77-8 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 9, p. 1051 - 1054
[2] Chemistry of Heterocyclic Compounds, 1997, vol. 33, # 8, p. 949 - 953
[3] Chemistry of Heterocyclic Compounds, 1997, vol. 33, # 8, p. 949 - 953
  • 2
  • [ 615-15-6 ]
  • [ 67-66-3 ]
  • [ 7726-95-6 ]
  • [ 1964-77-8 ]
  • [ 1844-42-4 ]
Reference: [1] Chim. farm. Z., 1975, vol. 9, # 9, p. 18; engl. Ausg. S. 565
[2] Pakistan J. scient. ind. Res., 1972, vol. 15, p. 11
  • 3
  • [ 615-15-6 ]
  • [ 7726-95-6 ]
  • [ 64-19-7 ]
  • [ 1964-77-8 ]
  • [ 1844-42-4 ]
Reference: [1] Journal of the Indian Chemical Society, 1965, vol. 42, p. 777,781
  • 4
  • [ 1445-45-0 ]
  • [ 20691-72-9 ]
  • [ 615-15-6 ]
  • [ 2818-70-4 ]
YieldReaction ConditionsOperation in experiment
74% With indium; acetic acid In ethyl acetate for 5 h; Reflux; Inert atmosphere General procedure: 2-Nitroaniline derivative (1 mmol) was added to a mixture of indium powder (574 mg, 5.0 mmol for 2-nitroaniline, 918 mg 8.0 mmol for 1,2-dinitroarene), and acetic acid (0.572 mL, 10 mmol) in ethyl acetate (2 mL), followed by the addition of trimethyl orthoester (2.0 mmol) in ethyl acetate (3 mL for 2-nitroaniline; 8 mL for 1,2-dinitroarene). The reaction mixture was stirred at reflux under a nitrogen atmosphere. After the reaction was completed, the reaction mixture was diluted with ethyl acetate (30 mL), filtered through Celite, poured into 10percent NaHCO3 (30 mL), and then extracted with ethyl acetate (30 mL.x.3). The combined organic extracts were dried over MgSO4, filtered, and concentrated. The residue was eluted with ethyl acetate/hexane (v/v=10/90) for 2-phenylbenzimidazole derivatives or methanol/dichloromethane (v/v=1/99) for 2-methylbenzimidazole derivatives through a silica gel column to give the corresponding benzimidazoles. The structures of the benzimidazoles were characterized by 1H NMR, 13C NMR, FTIR, and GC-MS, and were mostly known compounds. HRMS data were reported in addition for unknown compounds.
Reference: [1] Tetrahedron, 2011, vol. 67, # 41, p. 8027 - 8033
  • 5
  • [ 615-15-6 ]
  • [ 2818-70-4 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 1997, vol. 33, # 8, p. 949 - 953
  • 6
  • [ 615-15-6 ]
  • [ 29043-48-9 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2000, vol. 36, # 4, p. 421 - 428
[2] Combinatorial Chemistry and High Throughput Screening, 2014, vol. 17, # 1, p. 89 - 95
  • 7
  • [ 74949-72-7 ]
  • [ 95-54-5 ]
  • [ 3775-60-8 ]
  • [ 615-15-6 ]
  • [ 79015-02-4 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1981, vol. 21, # 6, p. 218 - 219
  • 8
  • [ 615-15-6 ]
  • [ 3314-30-5 ]
Reference: [1] Journal of the Indian Chemical Society, 1982, vol. 59, # 3, p. 349 - 351
[2] Wiss. Z. Univ. Halle-Wittenberg, 1959, vol. 8, p. 1037
[3] Journal of Medicinal and Pharmaceutical Chemistry, 1959, vol. 1, p. 577,594
  • 9
  • [ 615-15-6 ]
  • [ 3012-80-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1959, p. 343,347[2] Rev. textile-Tiba, 1958, vol. 57, p. 164,166
  • 10
  • [ 615-15-6 ]
  • [ 570-22-9 ]
  • [ 5313-35-9 ]
YieldReaction ConditionsOperation in experiment
78% With sulfuric acid; dihydrogen peroxide In water at 100 - 130℃; General procedure: A solution of 10.0 mmol of compound 1a–1d in 14 mL of concentrated sulfuric acid was heated to 100–105°C, 14 mL (0.26 mol) of 30percent aqueous hydrogen peroxide was added dropwise with stirring,and the mixture was stirred for 1 h at 130°C. After cooling, the mixture was poured into water and adjusted to pH 4, and the precipitate was filtered off.
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1528 - 1530[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1533 - 1535,3
  • 11
  • [ 2050-85-3 ]
  • [ 144-62-7 ]
  • [ 615-15-6 ]
  • [ 34801-09-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1901, vol. 31 I, p. 22
  • 12
  • [ 64-17-5 ]
  • [ 367-31-7 ]
  • [ 615-15-6 ]
  • [ 118469-15-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2010, vol. 83, # 7, p. 831 - 837
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