Home Cart 0 Sign in  

[ CAS No. 1187160-18-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1187160-18-4
Chemical Structure| 1187160-18-4
Structure of 1187160-18-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1187160-18-4 ]

Related Doc. of [ 1187160-18-4 ]

Alternatived Products of [ 1187160-18-4 ]

Product Details of [ 1187160-18-4 ]

CAS No. :1187160-18-4 MDL No. :MFCD25562962
Formula : C10H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VNKNIFXVDLMUFO-UHFFFAOYSA-N
M.W :199.68 Pubchem ID :66760398
Synonyms :

Calculated chemistry of [ 1187160-18-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.23
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.5 mg/ml ; 0.00251 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.9 mg/ml ; 0.00451 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.351 mg/ml ; 0.00176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 1187160-18-4 ]

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 [ 1187160-18-4 ]

* 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 [ 1187160-18-4 ]
  • Downstream synthetic route of [ 1187160-18-4 ]

[ 1187160-18-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1187160-18-4 ]
  • [ 1032279-33-6 ]
Reference: [1] Archiv der Pharmazie, 2014, vol. 347, # 12, p. 950 - 957
  • 2
  • [ 908108-58-7 ]
  • [ 1187160-18-4 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: With hydrogen In acetic acid at 80℃;
Stage #2: With hydrogenchloride In methanol; water
7-methoxyindan-l -one oxime (2.92 g, 16 mmol) was dissolved in acetic acid (150 mL) and hydrogenated on the H-Cube: 1 mL/min flow rate, 80 0C, 100 bar with 10percent Pd/C. The reaction mixture was evaporated, the residue was dissolved in methanol and 1 equivalent of hydrochloric acid in methanol was added. The solvent was evaporated and the residue was triturated with diethyl ether to give 7-methoxy-l -aminoindane hydrochloride (2.38 g, 12 mmol, 75percent). ESMS m/z 147 (M+H)+.
Reference: [1] Patent: WO2010/71846, 2010, A2, . Location in patent: Page/Page column 160
  • 3
  • [ 928169-32-8 ]
  • [ 1187160-18-4 ]
Reference: [1] Archiv der Pharmazie, 2014, vol. 347, # 12, p. 950 - 957
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1187160-18-4 ]

Aryls

Chemical Structure| 1032279-33-6

[ 1032279-33-6 ]

7-Methoxy-2,3-dihydro-1H-inden-1-amine

Similarity: 0.98

Chemical Structure| 40023-74-3

[ 40023-74-3 ]

1-(2-Methoxyphenyl)ethanamine

Similarity: 0.92

Chemical Structure| 730980-51-5

[ 730980-51-5 ]

(R)-6-Methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

Similarity: 0.90

Chemical Structure| 41566-77-2

[ 41566-77-2 ]

5-Methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

Similarity: 0.90

Chemical Structure| 325686-44-0

[ 325686-44-0 ]

(S)-2-Amino-2-(2-methoxyphenyl)ethanol hydrochloride

Similarity: 0.88

Ethers

Chemical Structure| 1032279-33-6

[ 1032279-33-6 ]

7-Methoxy-2,3-dihydro-1H-inden-1-amine

Similarity: 0.98

Chemical Structure| 40023-74-3

[ 40023-74-3 ]

1-(2-Methoxyphenyl)ethanamine

Similarity: 0.92

Chemical Structure| 730980-51-5

[ 730980-51-5 ]

(R)-6-Methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

Similarity: 0.90

Chemical Structure| 41566-77-2

[ 41566-77-2 ]

5-Methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

Similarity: 0.90

Chemical Structure| 325686-44-0

[ 325686-44-0 ]

(S)-2-Amino-2-(2-methoxyphenyl)ethanol hydrochloride

Similarity: 0.88

Amines

Chemical Structure| 1032279-33-6

[ 1032279-33-6 ]

7-Methoxy-2,3-dihydro-1H-inden-1-amine

Similarity: 0.98

Chemical Structure| 40023-74-3

[ 40023-74-3 ]

1-(2-Methoxyphenyl)ethanamine

Similarity: 0.92

Chemical Structure| 730980-51-5

[ 730980-51-5 ]

(R)-6-Methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

Similarity: 0.90

Chemical Structure| 41566-77-2

[ 41566-77-2 ]

5-Methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride

Similarity: 0.90

Chemical Structure| 325686-44-0

[ 325686-44-0 ]

(S)-2-Amino-2-(2-methoxyphenyl)ethanol hydrochloride

Similarity: 0.88