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[ CAS No. 1094-61-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1094-61-7
Chemical Structure| 1094-61-7
Structure of 1094-61-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1094-61-7 ]

CAS No. :1094-61-7 MDL No. :
Formula : C11H15N2O8P Boiling Point : -
Linear Structure Formula :- InChI Key :DAYLJWODMCOQEW-TURQNECASA-N
M.W : 334.22 Pubchem ID :14180
Synonyms :
β-NM;NMN;Nicotinamide Mononucleotide;β-NMN

Calculated chemistry of [ 1094-61-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 69.19
TPSA : 176.06 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.5
Log Po/w (XLOGP3) : -3.4
Log Po/w (WLOGP) : -2.08
Log Po/w (MLOGP) : -2.52
Log Po/w (SILICOS-IT) : -2.93
Consensus Log Po/w : -4.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 0.36
Solubility : 762.0 mg/ml ; 2.28 mol/l
Class : Highly soluble
Log S (Ali) : 0.28
Solubility : 636.0 mg/ml ; 1.9 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.45
Solubility : 9330.0 mg/ml ; 27.9 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.13

Safety of [ 1094-61-7 ]

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 [ 1094-61-7 ]

* 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 [ 1094-61-7 ]
  • Downstream synthetic route of [ 1094-61-7 ]

[ 1094-61-7 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 53-84-9 ]
  • [ 1094-61-7 ]
Reference: [1] Nucleosides and Nucleotides, 1994, vol. 13, # 5, p. 1215 - 1216
[2] Patent: WO2017/145151, 2017, A1, . Location in patent: Page/Page column 22
  • 2
  • [ 78687-39-5 ]
  • [ 1094-61-7 ]
Reference: [1] Chemical Communications, 1999, # 8, p. 729 - 730
[2] Synthesis, 1981, # 5, p. 388 - 389
  • 3
  • [ 53-84-9 ]
  • [ 1094-61-7 ]
  • [ 58-64-0 ]
  • [ 58-61-7 ]
Reference: [1] Patent: WO2017/145151, 2017, A1, . Location in patent: Page/Page column 28
  • 4
  • [ 23111-00-4 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3727,3731
[2] Patent: US2018/134743, 2018, A1, . Location in patent: Paragraph 2748-2751
  • 5
  • [ 53406-00-1 ]
  • [ 87763-86-8 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 1, p. 234 - 239
  • 6
  • [ 53406-00-1 ]
  • [ 14050-66-9 ]
  • [ 1094-61-7 ]
  • [ 7298-94-4 ]
  • [ 97-02-9 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 1, p. 234 - 239
[2] Journal of the American Chemical Society, 1984, vol. 106, # 1, p. 234 - 239
  • 7
  • [ 18784-01-5 ]
  • [ 1094-61-7 ]
Reference: [1] Chemical Communications, 1999, # 8, p. 729 - 730
[2] Synthesis, 1981, # 5, p. 388 - 389
  • 8
  • [ 78687-38-4 ]
  • [ 1094-61-7 ]
Reference: [1] Chemical Communications, 1999, # 8, p. 729 - 730
  • 9
  • [ 47287-36-5 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 1, p. 234 - 239
  • 10
  • [ 6974-32-9 ]
  • [ 1094-61-7 ]
Reference: [1] Synthesis, 1981, # 5, p. 388 - 389
[2] Journal of the Chemical Society, 1957, p. 3727,3731
  • 11
  • [ 22860-91-9 ]
  • [ 1094-61-7 ]
Reference: [1] Synthesis, 1981, # 5, p. 388 - 389
  • 12
  • [ 109527-15-3 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3727,3731
[2] Patent: US2018/134743, 2018, A1,
  • 13
  • [ 40554-98-1 ]
  • [ 1094-61-7 ]
Reference: [1] Patent: US2018/134743, 2018, A1,
[2] Patent: US2018/134743, 2018, A1,
  • 14
  • [ 105499-44-3 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3727,3731
  • 15
  • [ 98-92-0 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3727,3731
  • 16
  • [ 122620-02-4 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3727,3731
  • 17
  • [ 5991-01-5 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3727,3731
  • 18
  • [ 98-92-0 ]
  • [ 1094-61-7 ]
Reference: [1] Analytical Biochemistry, 2011, vol. 412, # 1, p. 18 - 25
  • 19
  • [ 98-92-0 ]
  • [ 97-55-2 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of Biological Chemistry, 1957, vol. 225, p. 759,763[2] Journal of Biological Chemistry, 1958, vol. 233, p. 493,494
  • 20
  • [ 1094-61-7 ]
  • [ 24558-92-7 ]
  • [ 53-84-9 ]
Reference: [1] Chemical Communications, 1999, # 8, p. 729 - 730
  • 21
  • [ 1094-61-7 ]
  • [ 56-65-5 ]
  • [ 53-84-9 ]
Reference: [1] Phytochemistry, 2002, vol. 61, # 6, p. 637 - 644
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 4, p. 1087 - 1090[3] Angew. Chem., 2018, vol. 130, # 4, p. 1099 - 1102,4
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