Home Cart 0 Sign in  
X

[ CAS No. 699-73-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 699-73-0
Chemical Structure| 699-73-0
Chemical Structure| 699-73-0
Structure of 699-73-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 699-73-0 ]

Related Doc. of [ 699-73-0 ]

Alternatived Products of [ 699-73-0 ]

Product Details of [ 699-73-0 ]

CAS No. :699-73-0 MDL No. :MFCD18909281
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BHAIDFCOUGGIRI-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :12699448
Synonyms :

Calculated chemistry of [ 699-73-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.04
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 5.5 mg/ml ; 0.0366 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 29.3 mg/ml ; 0.195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.653 mg/ml ; 0.00435 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 699-73-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 699-73-0 ]

* 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 [ 699-73-0 ]
  • Downstream synthetic route of [ 699-73-0 ]

[ 699-73-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6704-31-0 ]
  • [ 108-86-1 ]
  • [ 699-73-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 26, p. 6685 - 6688[2] Angew. Chem., 2013, vol. 125, # 26, p. 6817 - 6820,4
  • 2
  • [ 75700-21-9 ]
  • [ 67-68-5 ]
  • [ 699-73-0 ]
  • [ 75700-24-2 ]
  • [ 75700-23-1 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 2, p. 306 - 311
  • 3
  • [ 4079-52-1 ]
  • [ 699-73-0 ]
  • [ 98-86-2 ]
Reference: [1] Canadian Journal of Chemistry, 1986, vol. 64, p. 1293 - 1296
[2] Canadian Journal of Chemistry, 1986, vol. 64, p. 1293 - 1296
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 699-73-0 ]

Aryls

Chemical Structure| 2979-22-8

[ 2979-22-8 ]

2-Methoxy-2-phenylethanol

Similarity: 0.84

Chemical Structure| 5558-04-3

[ 5558-04-3 ]

1-Cyclopropyl-1-phenylethanol

Similarity: 0.79

Chemical Structure| 129940-50-7

[ 129940-50-7 ]

(S)-2-((Trityloxy)methyl)oxirane

Similarity: 0.79

Chemical Structure| 25779-13-9

[ 25779-13-9 ]

(S)-1-Phenylethane-1,2-diol

Similarity: 0.78

Chemical Structure| 93-56-1

[ 93-56-1 ]

1-Phenylethane-1,2-diol

Similarity: 0.78

Alcohols

Chemical Structure| 2979-22-8

[ 2979-22-8 ]

2-Methoxy-2-phenylethanol

Similarity: 0.84

Chemical Structure| 20924-57-6

[ 20924-57-6 ]

Isochroman-4-ol

Similarity: 0.82

Chemical Structure| 5558-04-3

[ 5558-04-3 ]

1-Cyclopropyl-1-phenylethanol

Similarity: 0.79

Chemical Structure| 25779-13-9

[ 25779-13-9 ]

(S)-1-Phenylethane-1,2-diol

Similarity: 0.78

Chemical Structure| 93-56-1

[ 93-56-1 ]

1-Phenylethane-1,2-diol

Similarity: 0.78

Related Parent Nucleus of
[ 699-73-0 ]

Aliphatic Heterocycles

Chemical Structure| 1420794-90-6

[ 1420794-90-6 ]

4-Phenyltetrahydrofuran-3-ol

Similarity: 0.78

Chemical Structure| 36431-72-8

[ 36431-72-8 ]

Theaspirane

Similarity: 0.67

Chemical Structure| 1003013-76-0

[ 1003013-76-0 ]

3-((Benzyloxy)methyl)oxetane

Similarity: 0.67

Chemical Structure| 55628-54-1

[ 55628-54-1 ]

3,4,6-Tri-O-benzyl-D-glucal

Similarity: 0.66

Chemical Structure| 700863-30-5

[ 700863-30-5 ]

trans-2-(4-Bromophenyl)-5-propyltetrahydro-2H-pyran

Similarity: 0.63

Oxetanes

Chemical Structure| 1003013-76-0

[ 1003013-76-0 ]

3-((Benzyloxy)methyl)oxetane

Similarity: 0.67

Chemical Structure| 497239-45-9

[ 497239-45-9 ]

(3-Phenyloxetan-3-yl)methanamine

Similarity: 0.62

Chemical Structure| 1221819-62-0

[ 1221819-62-0 ]

4-(Oxetan-3-yl)aniline

Similarity: 0.61

Chemical Structure| 1322200-77-0

[ 1322200-77-0 ]

3-(4-Methylphenyl)-3-oxetanamine hydrochloride

Similarity: 0.54