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[ CAS No. 1948-48-7 ] {[proInfo.proName]}

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Chemical Structure| 1948-48-7
Chemical Structure| 1948-48-7
Structure of 1948-48-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1948-48-7 ]

CAS No. :1948-48-7 MDL No. :MFCD00056698
Formula : C5H9NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BBJIPMIXTXKYLZ-UHFFFAOYSA-N
M.W : 147.13 Pubchem ID :73064
Synonyms :
3-Aminopentanedioic acid

Calculated chemistry of [ 1948-48-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 32.4
TPSA : 100.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.22
Log Po/w (XLOGP3) : -3.93
Log Po/w (WLOGP) : -0.74
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : -1.19
Consensus Log Po/w : -1.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.99
Solubility : 14300.0 mg/ml ; 97.2 mol/l
Class : Highly soluble
Log S (Ali) : 2.41
Solubility : 38200.0 mg/ml ; 259.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.89
Solubility : 1150.0 mg/ml ; 7.83 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 1948-48-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1948-48-7 ]

* 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 [ 1948-48-7 ]
  • Downstream synthetic route of [ 1948-48-7 ]

[ 1948-48-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 51865-85-1 ]
  • [ 1948-48-7 ]
Reference: [1] Khimicheskaya Nauka i Promyshlennost, 1957, vol. 2, p. 136[2] Chem.Abstr., 1958, p. 6183
[3] Journal of the American Chemical Society, 1955, vol. 77, p. 5427
[4] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1953, vol. <8> 14, p. 423,427
[5] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 721,72
[6] Journal of the American Chemical Society, 1961, vol. 83, p. 1093 - 1096
  • 2
  • [ 92788-40-4 ]
  • [ 1948-48-7 ]
Reference: [1] Journal of the American Chemical Society, 1961, vol. 83, p. 1093 - 1096
  • 3
  • [ 1724-02-3 ]
  • [ 1948-48-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 8, p. 2748 - 2750
  • 4
  • [ 73178-43-5 ]
  • [ 1948-48-7 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 5427
  • 5
  • [ 2049-67-4 ]
  • [ 1948-48-7 ]
Reference: [1] Journal of the American Chemical Society, 1961, vol. 83, p. 1093 - 1096
  • 6
  • [ 628-48-8 ]
  • [ 1948-48-7 ]
Reference: [1] Asian Journal of Chemistry, 2014, vol. 26, # 15, p. 4716 - 4722
  • 7
  • [ 120341-34-6 ]
  • [ 1948-48-7 ]
Reference: [1] Chemistry Letters, 1988, # 10, p. 1643 - 1646
  • 8
  • [ 105-50-0 ]
  • [ 1948-48-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1953, vol. 72, p. 721,72
  • 9
  • [ 1948-48-7 ]
  • [ 24424-99-5 ]
  • [ 85185-24-6 ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide In tetrahydrofuran; water at 20℃; for 120 h; ss-GLUTAMIC acid (1.01 g, 6.8 MMOL) was dissolved in THF (30 ML) and water (15 ML). Di-tert- butyidicarbonate (2.98 g, 13.6 MMOL) and 10percent aqueous sodium hydroxide (8.3 ML) were added and the mixture was stirred at room temperature for 5 days. The mixture was evaporated and resuspended in water (30 ml), and then acidified with 1 M potassium hydrogen sulphate until pH=2. The aqueous phase was extracted with 2x 60 ml of ethyl acetate and the combined organic layers were dried over sodium sulfate, filtered and evaporated to afford 1.5 g (90percent) of 3-tert-butoxycarbonylaminopentanedioic acid as white crystals. #x0;H-NMR (MeOD): 81. 43 (s; 9H); 2.55 (d; 4H); 4.25 (quin; 1H). HPLC-MS: (method B): m/z: 148 (M+1-Boc).
Reference: [1] Patent: WO2004/89362, 2004, A1, . Location in patent: Page/Page column 64
[2] Asian Journal of Chemistry, 2014, vol. 26, # 15, p. 4716 - 4722
[3] Chemistry Letters, 1988, # 10, p. 1643 - 1646
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