Home Cart 0 Sign in  

[ CAS No. 68419-38-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68419-38-5
Chemical Structure| 68419-38-5
Structure of 68419-38-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 68419-38-5 ]

Related Doc. of [ 68419-38-5 ]

Alternatived Products of [ 68419-38-5 ]

Product Details of [ 68419-38-5 ]

CAS No. :68419-38-5 MDL No. :MFCD08461073
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :PTHDBHDZSMGHKF-SSDOTTSWSA-N
M.W : 129.20 Pubchem ID :1715108
Synonyms :

Calculated chemistry of [ 68419-38-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.53
TPSA : 32.26 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.75
Solubility : 23.1 mg/ml ; 0.178 mol/l
Class : Very soluble
Log S (Ali) : -0.62
Solubility : 30.8 mg/ml ; 0.238 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 6.7 mg/ml ; 0.0519 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 68419-38-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 68419-38-5 ]

* 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 [ 68419-38-5 ]
  • Downstream synthetic route of [ 68419-38-5 ]

[ 68419-38-5 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 1484-84-0 ]
  • [ 103639-57-2 ]
  • [ 68419-38-5 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 3, p. 1039 - 1042
  • 2
  • [ 1484-84-0 ]
  • [ 103639-57-2 ]
  • [ 68419-38-5 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 71, p. 8892 - 8894
  • 3
  • [ 24424-99-5 ]
  • [ 68419-38-5 ]
  • [ 250249-85-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 4
  • [ 327158-15-6 ]
  • [ 68419-38-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 5
  • [ 108-55-4 ]
  • [ 68419-38-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 6
  • [ 327158-12-3 ]
  • [ 68419-38-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 7
  • [ 327158-11-2 ]
  • [ 68419-38-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 8
  • [ 327158-13-4 ]
  • [ 68419-38-5 ]
Reference: [1] Organic letters, 2001, vol. 3, # 2, p. 193 - 196
  • 9
  • [ 1484-84-0 ]
  • [ 103639-57-2 ]
  • [ 68419-38-5 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 3, p. 1039 - 1042
  • 10
  • [ 1484-84-0 ]
  • [ 103639-57-2 ]
  • [ 68419-38-5 ]
Reference: [1] Chemical Communications, 2012, vol. 48, # 71, p. 8892 - 8894
  • 11
  • [ 1484-84-0 ]
  • [ 68419-38-5 ]
Reference: [1] Organic Process Research and Development, 1999, vol. 3, # 6, p. 389 - 393
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 68419-38-5 ]

Alcohols

Chemical Structure| 787622-24-6

[ 787622-24-6 ]

(R)-2-(Piperidin-2-yl)ethanol hydrochloride

Similarity: 0.96

Chemical Structure| 786684-21-7

[ 786684-21-7 ]

(S)-2-(2-Hydroxyethyl)piperidine hydrochloride

Similarity: 0.96

Chemical Structure| 1215020-95-3

[ 1215020-95-3 ]

2-(Piperidin-2-yl)ethanol hydrochloride

Similarity: 0.96

Chemical Structure| 538-09-0

[ 538-09-0 ]

(3-endo)-8-Azabicyclo[3.2.1]octan-3-ol

Similarity: 0.88

Chemical Structure| 40447-21-0

[ 40447-21-0 ]

5-(Isopropylamino)pentan-1-ol

Similarity: 0.87

Related Parent Nucleus of
[ 68419-38-5 ]

Aliphatic Heterocycles

Chemical Structure| 787622-24-6

[ 787622-24-6 ]

(R)-2-(Piperidin-2-yl)ethanol hydrochloride

Similarity: 0.96

Chemical Structure| 786684-21-7

[ 786684-21-7 ]

(S)-2-(2-Hydroxyethyl)piperidine hydrochloride

Similarity: 0.96

Chemical Structure| 538-09-0

[ 538-09-0 ]

(3-endo)-8-Azabicyclo[3.2.1]octan-3-ol

Similarity: 0.88

Chemical Structure| 1185088-10-1

[ 1185088-10-1 ]

2-(2-Methoxyethyl)piperidine hydrochloride

Similarity: 0.85

Chemical Structure| 17366-48-2

[ 17366-48-2 ]

exo-8-Azabicyclo[3.2.1]octan-3-ol hydrochloride

Similarity: 0.85

Piperidines

Chemical Structure| 787622-24-6

[ 787622-24-6 ]

(R)-2-(Piperidin-2-yl)ethanol hydrochloride

Similarity: 0.96

Chemical Structure| 786684-21-7

[ 786684-21-7 ]

(S)-2-(2-Hydroxyethyl)piperidine hydrochloride

Similarity: 0.96

Chemical Structure| 1215020-95-3

[ 1215020-95-3 ]

2-(Piperidin-2-yl)ethanol hydrochloride

Similarity: 0.96

Chemical Structure| 1185088-10-1

[ 1185088-10-1 ]

2-(2-Methoxyethyl)piperidine hydrochloride

Similarity: 0.85

Chemical Structure| 3433-37-2

[ 3433-37-2 ]

2-(Hydroxymethyl)piperidine

Similarity: 0.85