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CAS 72795-01-8 (±)-erythro-(S*,S*)-1-[2,3-(Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanolhydrochloride molecular structure lightbox
CAS RN: 72795-01-8

(±)-erythro-(S*,S*)-1-[2,3-(Dihydro-7-methyl-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanolhydrochloride

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10 package records10 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260405 100mg In stock Shanghai Inquiry
Batchno.20250213 10mg In stock Shanghai Inquiry
Batchno.20250729 1mg In stock Shanghai Inquiry
Batchno.20250811 25mg In stock Shanghai Inquiry
Batchno.20251218 50mg In stock Shanghai Inquiry
Batchno.20250218 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg In stock Inquiry
Batchno.20260506 1mg In stock Inquiry
Batchno.20250528 25mg In stock Inquiry
Batchno.20250618 5mg In stock Inquiry
  • Product code: starshine_CAS72795-01-8
  • Purity/Analytical Methods: >99.0%
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72795-01-8 / 1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol;hydrochloride

Standard CAS: 72795-01-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72795-01-8
Multi CAS
Yes
Molecular Formula
C17H28CLNO2
Molecular Weight
313.900000
Exact Mass
313.180857
InChI
InChI=1S/C17H27NO2.ClH/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17;/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3;1H
InChIKey
KBXMBGWSOLBOQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.69
TPSA
41.49

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
3.03
Consensus LogP
2.91
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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