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CAS 103966-65-0 Benzenemethanol, alpha-methyl-3-nitro-, (alphaS)- (9CI) molecular structure lightbox
CAS RN: 103966-65-0

Benzenemethanol, alpha-methyl-3-nitro-, (alphaS)- (9CI)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250123 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-005623
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103966-65-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

103966-65-0 / (1S)-1-(3-nitrophenyl)ethanol

1-(3-nitrophenyl)ethan-1-ol | DTXSID801304679 | alpha-Methyl-3-nitrobenzenemethanol

Standard CAS: 103966-65-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103966-65-0
Multi CAS
Yes
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
C[C@@H](C1=CC(=CC=C1)[N+](=O)[O-])O
InChI
InChI=1S/C8H9NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-6,10H,1H3/t6-/m0/s1
InChIKey
FRPQAVXDUWMFCK-LURJTMIESA-N
Synonyms
1-(3-nitrophenyl)ethan-1-ol DTXSID801304679 alpha-Methyl-3-nitrobenzenemethanol RefChem:555836 DTXCID701734687

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.73
TPSA
63.37

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.6
Consensus LogP
1.57
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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