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CAS 2007916-74-5 (S)-4-(3-AMINO-2-(DIMETHYLAMINO)PROPYL)PHENOL 2HCL molecular structure lightbox
CAS RN: 2007916-74-5

(S)-4-(3-AMINO-2-(DIMETHYLAMINO)PROPYL)PHENOL 2HCL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2007916-74-5
  • Purity/Analytical Methods: >99.0%
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2007916-74-5 / 4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;dihydrochloride

Standard CAS: 2007916-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2007916-74-5
Multi CAS
No
Molecular Formula
C11H20Cl2N2O
Molecular Weight
267.190000
Exact Mass
266.095269
SMILES
CN(C)[C@@H](CC1=CC=C(C=C1)O)CN.Cl.Cl
InChI
InChI=1S/C11H18N2O.2ClH/c1-13(2)10(8-12)7-9-3-5-11(14)6-4-9;;/h3-6,10,14H,7-8,12H2,1-2H3;2*1H/t10-;;/m0../s1
InChIKey
LAVAXZCEGFOATB-XRIOVQLTSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.84
TPSA
49.49

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
1.67
Consensus LogP
1.61
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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